2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol

C16H22OS — CID 585064

IUPAC2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol
SMILESCC1C(O)CC(C)(C)C=CC1Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-12-14(17)11-16(2,3)10-9-15(12)18-13-7-5-4-6-8-13/h4-10,12,14-15,17H,11H2,1-3H3
InChIKeyJBPWPAJSDNRTMV-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.13
Rot. Bonds2

About 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol

2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol (PubChem CID 585064) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol.

Molecular Properties

Compound Name2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol
PubChem CID585064
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol
SMILESCC1C(O)CC(C)(C)C=CC1Sc1ccccc1
InChIInChI=1S/C16H22OS/c1-12-14(17)11-16(2,3)10-9-15(12)18-13-7-5-4-6-8-13/h4-10,12,14-15,17H,11H2,1-3H3
InChIKeyJBPWPAJSDNRTMV-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.13
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

3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
2,5-Dimethyl-4,4-bis(phenylsulfanyl)hexan-3-ol
CID 13452344
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
(2S,3S)-3-(4-tert-butylphenyl)sulfanylbutan-2-ol
CID 100924600
1-Benzylsulfanylpentan-2-ol
CID 129752394
(1S, 2S, 7S)-2,7-Dimethyl-4-phenylsulfanylcyclohepta-3,5-dienol
CID 11207350
1-[(4-Methylphenyl)thio]propan-2-ol
CID 12061426
(3R)-1-phenylsulfanylpentan-3-ol
CID 12836446

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol?
The IUPAC name of 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol (CID 585064) is 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol.
What is the SMILES notation for 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol?
The canonical SMILES for 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol is CC1C(O)CC(C)(C)C=CC1Sc1ccccc1.
What is the InChIKey of 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol?
The InChIKey is JBPWPAJSDNRTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-12-14(17)11-16(2,3)10-9-15(12)18-13-7-5-4-6-8-13/h4-10,12,14-15,17H,11H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol?
2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol has a molecular weight of 262.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-3-phenylsulfanylcyclohept-4-en-1-ol is sourced from PubChem (CID 585064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).