S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate

C44H60O2S2 — CID 11204708

IUPACS-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
SMILESCC(=O)SC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(SC(C)=O)CCC2(C)C)=C1C
InChIInChI=1S/C44H60O2S2/c1-31(19-15-21-33(3)23-25-39-35(5)41(47-37(7)45)27-29-43(39,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)42(48-38(8)46)28-30-44(40,11)12/h13-26,41-42H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyDNXCNXMNRXYAQY-HOEKICHESA-N
MW685.10 g/mol
LogP13.12
Rot. Bonds12

About S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate

S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate (PubChem CID 11204708) has the molecular formula C44H60O2S2 and a molecular weight of 685.10 g/mol. Its IUPAC name is S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
PubChem CID11204708
Molecular FormulaC44H60O2S2
Molecular Weight685.10 g/mol
Exact Mass684.40
IUPAC NameS-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
SMILESCC(=O)SC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(SC(C)=O)CCC2(C)C)=C1C
InChIInChI=1S/C44H60O2S2/c1-31(19-15-21-33(3)23-25-39-35(5)41(47-37(7)45)27-29-43(39,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)42(48-38(8)46)28-30-44(40,11)12/h13-26,41-42H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
InChIKeyDNXCNXMNRXYAQY-HOEKICHESA-N
XLogP13.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-ethyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienethioate
CID 44284072
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 9820957
S-(3-ethenyl-5,5-dimethylcyclohex-2-en-1-yl) ethanethioate
CID 10465729
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 10926867
2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 9851026
1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,5,7-trimethyl-9-[(2E,4E,6E,8E)-3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene
CID 21348934
S-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenethioate
CID 22457042
2-[9-[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 54046628
1,3,3-Trimethyl-2-[3,5,7-trimethyl-9-[3,5,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanylnona-1,3,5,7-tetraenyl]cyclohexene
CID 73782487
2-[(1E,3E,5E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7,7-trimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 141996364
2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;propane
CID 141996365
2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfanyl-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane;propane
CID 141996368

Frequently Asked Questions

What is the IUPAC name of S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate?
The IUPAC name of S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate (CID 11204708) is S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate.
What is the SMILES notation for S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate?
The canonical SMILES for S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate is CC(=O)SC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(SC(C)=O)CCC2(C)C)=C1C.
What is the InChIKey of S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate?
The InChIKey is DNXCNXMNRXYAQY-HOEKICHESA-N. The full InChI is InChI=1S/C44H60O2S2/c1-31(19-15-21-33(3)23-25-39-35(5)41(47-37(7)45)27-29-43(39,9)10)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)42(48-38(8)46)28-30-44(40,11)12/h13-26,41-42H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+.
What are the key properties of S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate?
S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate has a molecular weight of 685.10 g/mol, XLogP of 13.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate is sourced from PubChem (CID 11204708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).