2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane

C26H39ClO2S — CID 146018141

IUPAC2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
SMILESC=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(Sc1ccccc1)C(C)Cl
InChIInChI=1S/C26H39ClO2S/c1-20(2)23(19-25(22(4)27)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-26H,1,8-11,14,16-19H2,2-4H3/b21-15-/t22?,23-,25?,26?/m1/s1
InChIKeyRWWWMDYXAFRZRG-MMORNNNYSA-N
MW451.12 g/mol
LogP8.02
Rot. Bonds13

About 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane

2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane (PubChem CID 146018141) has the molecular formula C26H39ClO2S and a molecular weight of 451.12 g/mol. Its IUPAC name is 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane.

Molecular Properties

Compound Name2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
PubChem CID146018141
Molecular FormulaC26H39ClO2S
Molecular Weight451.12 g/mol
Exact Mass450.24
IUPAC Name2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
SMILESC=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(Sc1ccccc1)C(C)Cl
InChIInChI=1S/C26H39ClO2S/c1-20(2)23(19-25(22(4)27)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-26H,1,8-11,14,16-19H2,2-4H3/b21-15-/t22?,23-,25?,26?/m1/s1
InChIKeyRWWWMDYXAFRZRG-MMORNNNYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.12
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane with MolForge

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Related Compounds

(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
CID 146018142
2-[10-(4-Methylphenyl)sulfanyldeca-2,5,8-triynoxy]oxane
CID 20199392
4-Chlorobutan-1-ol;2-[4-(4-methylphenyl)sulfonylbutoxy]oxane
CID 22076167
(2E,6E)-1-chloro-2,6-dimethylnona-2,6-diene;2-[(2E,6E)-2,6-dimethylnona-2,6-dienoxy]oxane;2-[(2E,6E,10E,14E)-2,6,10,14-tetramethyl-8-phenylsulfanylheptadeca-2,6,10,14-tetraenoxy]oxane
CID 159351400
2-[1-Methyl-3-(phenylsulfanylmethyl)cyclobutyl]oxyoxane
CID 162351956
2-[(2-Chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol
CID 166109152
(4R)-2-ethoxy-4-(phenylsulfanylmethyl)oxane
CID 10777219
2-[(2E,6E)-9-cyclohexyl-3,7-dimethyl-8-phenylsulfanylnona-2,6-dienoxy]oxane
CID 12116734
2-[(2R)-2-methyl-3-phenylsulfanylpropoxy]oxane
CID 13590745
2-[3-(Benzenesulfinyl)-3-chloropropoxy]oxane
CID 13788133
2-[4-(Benzenesulfinyl)-4-chlorobutoxy]oxane
CID 13841066

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane?
The IUPAC name of 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane (CID 146018141) is 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane.
What is the SMILES notation for 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane?
The canonical SMILES for 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane is C=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(Sc1ccccc1)C(C)Cl.
What is the InChIKey of 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane?
The InChIKey is RWWWMDYXAFRZRG-MMORNNNYSA-N. The full InChI is InChI=1S/C26H39ClO2S/c1-20(2)23(19-25(22(4)27)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-26H,1,8-11,14,16-19H2,2-4H3/b21-15-/t22?,23-,25?,26?/m1/s1.
What are the key properties of 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane?
2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane has a molecular weight of 451.12 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane is sourced from PubChem (CID 146018141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).