[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol

C12H22F2OS — CID 58329778

IUPAC[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol
SMILESCC(F)(F)CCSCC1CCC(CO)CC1
InChIInChI=1S/C12H22F2OS/c1-12(13,14)6-7-16-9-11-4-2-10(8-15)3-5-11/h10-11,15H,2-9H2,1H3
InChIKeyGZKCKWWNZFZVFG-UHFFFAOYSA-N
MW252.37 g/mol
LogP3.56
Rot. Bonds6

About [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol

[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol (PubChem CID 58329778) has the molecular formula C12H22F2OS and a molecular weight of 252.37 g/mol. Its IUPAC name is [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol
PubChem CID58329778
Molecular FormulaC12H22F2OS
Molecular Weight252.37 g/mol
Exact Mass252.14
IUPAC Name[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol
SMILESCC(F)(F)CCSCC1CCC(CO)CC1
InChIInChI=1S/C12H22F2OS/c1-12(13,14)6-7-16-9-11-4-2-10(8-15)3-5-11/h10-11,15H,2-9H2,1H3
InChIKeyGZKCKWWNZFZVFG-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol?
The IUPAC name of [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol (CID 58329778) is [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol.
What is the SMILES notation for [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol?
The canonical SMILES for [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol is CC(F)(F)CCSCC1CCC(CO)CC1.
What is the InChIKey of [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol?
The InChIKey is GZKCKWWNZFZVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2OS/c1-12(13,14)6-7-16-9-11-4-2-10(8-15)3-5-11/h10-11,15H,2-9H2,1H3.
What are the key properties of [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol?
[4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol has a molecular weight of 252.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-difluorobutylsulfanylmethyl)cyclohexyl]methanol is sourced from PubChem (CID 58329778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).