1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol

C12H22OS — CID 106651699

IUPAC1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1=CCCCCC1
InChIInChI=1S/C12H22OS/c1-14-10-6-9-12(13)11-7-4-2-3-5-8-11/h7,12-13H,2-6,8-10H2,1H3
InChIKeyPHJQOPBYMGBBEV-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds5

About 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol

1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol (PubChem CID 106651699) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol
PubChem CID106651699
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol
SMILESCSCCCC(O)C1=CCCCCC1
InChIInChI=1S/C12H22OS/c1-14-10-6-9-12(13)11-7-4-2-3-5-8-11/h7,12-13H,2-6,8-10H2,1H3
InChIKeyPHJQOPBYMGBBEV-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclohepten-1-yl)ethanol
CID 11829541
(1R)-1-(cyclohepten-1-yl)ethanol
CID 82759297
3-[2-(Trifluoromethylsulfanyl)ethyl]cyclohept-2-en-1-ol
CID 107383568
3-[2-(Trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
CID 116627291
2-Cyclohexen-1-ol, 3-(2-methyl-m-dithian-2-yl)-
CID 615410
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
Cyclohexen-1-yl(methylsulfanyl)methanol
CID 54330648
(3-Hydroxy-5,5-dimethylcyclohexen-1-yl)methyl-dimethylsulfanium
CID 58718098
1-(4-Methyl-1,3-dithiolan-2-yl)dec-2-en-4-ol
CID 88789774
2-Methyl-4,6-bis(octylsulfanylmethylidene)cyclohex-2-en-1-ol
CID 141059066
ethane;3-ethenyl-2-methylsulfanyl-4-[(Z)-prop-1-enyl]cyclohept-3-en-1-ol
CID 144189494
4-(1-Methylsulfanylethyl)cyclohex-3-en-1-ol
CID 153010643

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol (CID 106651699) is 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol is CSCCCC(O)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol?
The InChIKey is PHJQOPBYMGBBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-14-10-6-9-12(13)11-7-4-2-3-5-8-11/h7,12-13H,2-6,8-10H2,1H3.
What are the key properties of 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol?
1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol has a molecular weight of 214.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106651699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).