(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol

C16H22OS — CID 11086581

IUPAC(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
SMILESCC(C)=CCC[C@](C)(O)/C=C/Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,17)12-13-18-15-9-5-4-6-10-15/h4-6,8-10,12-13,17H,7,11H2,1-3H3/b13-12+/t16-/m0/s1
InChIKeyNPSOFTQOJNHIOM-DBTPVHCXSA-N
MW262.42 g/mol
LogP4.79
Rot. Bonds6

About (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol

(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol (PubChem CID 11086581) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol.

Molecular Properties

Compound Name(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
PubChem CID11086581
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
SMILESCC(C)=CCC[C@](C)(O)/C=C/Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,17)12-13-18-15-9-5-4-6-10-15/h4-6,8-10,12-13,17H,7,11H2,1-3H3/b13-12+/t16-/m0/s1
InChIKeyNPSOFTQOJNHIOM-DBTPVHCXSA-N
XLogP4.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
3-Benzylsulfanyl-2-methylbut-3-en-2-ol
CID 13115303
1-(1-Phenylsulfanylethenyl)cyclopentan-1-ol
CID 15668801

Frequently Asked Questions

What is the IUPAC name of (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol?
The IUPAC name of (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol (CID 11086581) is (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol.
What is the SMILES notation for (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol?
The canonical SMILES for (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol is CC(C)=CCC[C@](C)(O)/C=C/Sc1ccccc1.
What is the InChIKey of (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol?
The InChIKey is NPSOFTQOJNHIOM-DBTPVHCXSA-N. The full InChI is InChI=1S/C16H22OS/c1-14(2)8-7-11-16(3,17)12-13-18-15-9-5-4-6-10-15/h4-6,8-10,12-13,17H,7,11H2,1-3H3/b13-12+/t16-/m0/s1.
What are the key properties of (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol?
(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol has a molecular weight of 262.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol is sourced from PubChem (CID 11086581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).