3-methyl-6-phenylsulfanylhept-1-en-3-ol

C14H20OS — CID 11506945

IUPAC3-methyl-6-phenylsulfanylhept-1-en-3-ol
SMILESC=CC(C)(O)CCC(C)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-4-14(3,15)11-10-12(2)16-13-8-6-5-7-9-13/h4-9,12,15H,1,10-11H2,2-3H3
InChIKeyPZXKXOAOSDCRCD-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.88
Rot. Bonds6

About 3-methyl-6-phenylsulfanylhept-1-en-3-ol

3-methyl-6-phenylsulfanylhept-1-en-3-ol (PubChem CID 11506945) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-methyl-6-phenylsulfanylhept-1-en-3-ol.

Molecular Properties

Compound Name3-methyl-6-phenylsulfanylhept-1-en-3-ol
PubChem CID11506945
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name3-methyl-6-phenylsulfanylhept-1-en-3-ol
SMILESC=CC(C)(O)CCC(C)Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-4-14(3,15)11-10-12(2)16-13-8-6-5-7-9-13/h4-9,12,15H,1,10-11H2,2-3H3
InChIKeyPZXKXOAOSDCRCD-UHFFFAOYSA-N
XLogP3.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.88
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
5-Phenylsulfanylpentan-1-ol
CID 346015
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
1-((Phenylsulfinyl)methyl)cyclohexanol
CID 380799
1-(4-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60880310
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenylsulfanylhept-1-en-3-ol?
The IUPAC name of 3-methyl-6-phenylsulfanylhept-1-en-3-ol (CID 11506945) is 3-methyl-6-phenylsulfanylhept-1-en-3-ol.
What is the SMILES notation for 3-methyl-6-phenylsulfanylhept-1-en-3-ol?
The canonical SMILES for 3-methyl-6-phenylsulfanylhept-1-en-3-ol is C=CC(C)(O)CCC(C)Sc1ccccc1.
What is the InChIKey of 3-methyl-6-phenylsulfanylhept-1-en-3-ol?
The InChIKey is PZXKXOAOSDCRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-14(3,15)11-10-12(2)16-13-8-6-5-7-9-13/h4-9,12,15H,1,10-11H2,2-3H3.
What are the key properties of 3-methyl-6-phenylsulfanylhept-1-en-3-ol?
3-methyl-6-phenylsulfanylhept-1-en-3-ol has a molecular weight of 236.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenylsulfanylhept-1-en-3-ol is sourced from PubChem (CID 11506945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).