S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate

C25H26Cl2O3S3 — CID 20590770

IUPACS-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate
SMILESCSC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)SC)c1)c1cc(Cl)c(C)c(C(=O)SC)c1
InChIInChI=1S/C25H26Cl2O3S3/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3
InChIKeyVXXIOMYDLNTVNI-UHFFFAOYSA-N
MW541.59 g/mol
LogP8.11
Rot. Bonds8

About S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate

S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate (PubChem CID 20590770) has the molecular formula C25H26Cl2O3S3 and a molecular weight of 541.59 g/mol. Its IUPAC name is S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate
PubChem CID20590770
Molecular FormulaC25H26Cl2O3S3
Molecular Weight541.59 g/mol
Exact Mass540.04
IUPAC NameS-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate
SMILESCSC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)SC)c1)c1cc(Cl)c(C)c(C(=O)SC)c1
InChIInChI=1S/C25H26Cl2O3S3/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3
InChIKeyVXXIOMYDLNTVNI-UHFFFAOYSA-N
XLogP8.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide
CID 20590757
3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite
CID 91222078
methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
CID 69226826
methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23626919
7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 157482935
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(ethoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
CID 503144
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
CID 71045943
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
CID 95472505

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate?
The IUPAC name of S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate (CID 20590770) is S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate.
What is the SMILES notation for S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate?
The canonical SMILES for S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate is CSC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)SC)c1)c1cc(Cl)c(C)c(C(=O)SC)c1.
What is the InChIKey of S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate?
The InChIKey is VXXIOMYDLNTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2O3S3/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate?
S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate has a molecular weight of 541.59 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-chloro-5-[1-(3-chloro-4-methyl-5-methylsulfanylcarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methylbenzenecarbothioate is sourced from PubChem (CID 20590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).