(2-butylsulfanylcyclohepten-1-yl)methanol

C12H22OS — CID 14143547

IUPAC(2-butylsulfanylcyclohepten-1-yl)methanol
SMILESCCCCSC1=C(CO)CCCCC1
InChIInChI=1S/C12H22OS/c1-2-3-9-14-12-8-6-4-5-7-11(12)10-13/h13H,2-10H2,1H3
InChIKeyAAYKVDRQQZAJFO-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.73
Rot. Bonds5

About (2-butylsulfanylcyclohepten-1-yl)methanol

(2-butylsulfanylcyclohepten-1-yl)methanol (PubChem CID 14143547) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (2-butylsulfanylcyclohepten-1-yl)methanol.

Molecular Properties

Compound Name(2-butylsulfanylcyclohepten-1-yl)methanol
PubChem CID14143547
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(2-butylsulfanylcyclohepten-1-yl)methanol
SMILESCCCCSC1=C(CO)CCCCC1
InChIInChI=1S/C12H22OS/c1-2-3-9-14-12-8-6-4-5-7-11(12)10-13/h13H,2-10H2,1H3
InChIKeyAAYKVDRQQZAJFO-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydro-4,5-dipentyl-2H-thiopyran-2-yl-methanol
CID 18988213
Cyclohexen-1-yl(methylsulfanyl)methanol
CID 54330648
3-Methyl-2-(3-methylsulfanylpropyl)cyclohex-2-en-1-ol
CID 71333847
1-(Cycloocten-1-yl)-3-methylsulfanylpropan-1-ol
CID 106651095
1-(Cyclohexen-1-yl)-3-methylsulfanylpropan-1-ol
CID 106651096
1-(Cyclohepten-1-yl)-3-methylsulfanylpropan-1-ol
CID 106651097
1-(Cycloocten-1-yl)-3-ethylsulfanylpropan-1-ol
CID 106651631
1-(Cyclohexen-1-yl)-3-ethylsulfanylpropan-1-ol
CID 106651632
1-(Cyclohepten-1-yl)-3-ethylsulfanylpropan-1-ol
CID 106651633
1-(Cycloocten-1-yl)-4-methylsulfanylbutan-1-ol
CID 106651697
1-(Cyclohexen-1-yl)-4-methylsulfanylbutan-1-ol
CID 106651698
1-(Cyclohepten-1-yl)-4-methylsulfanylbutan-1-ol
CID 106651699

Frequently Asked Questions

What is the IUPAC name of (2-butylsulfanylcyclohepten-1-yl)methanol?
The IUPAC name of (2-butylsulfanylcyclohepten-1-yl)methanol (CID 14143547) is (2-butylsulfanylcyclohepten-1-yl)methanol.
What is the SMILES notation for (2-butylsulfanylcyclohepten-1-yl)methanol?
The canonical SMILES for (2-butylsulfanylcyclohepten-1-yl)methanol is CCCCSC1=C(CO)CCCCC1.
What is the InChIKey of (2-butylsulfanylcyclohepten-1-yl)methanol?
The InChIKey is AAYKVDRQQZAJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-9-14-12-8-6-4-5-7-11(12)10-13/h13H,2-10H2,1H3.
What are the key properties of (2-butylsulfanylcyclohepten-1-yl)methanol?
(2-butylsulfanylcyclohepten-1-yl)methanol has a molecular weight of 214.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylsulfanylcyclohepten-1-yl)methanol is sourced from PubChem (CID 14143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).