1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol

C13H17BrOS — CID 65214050

IUPAC1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol
SMILESOC1(CSc2cccc(Br)c2)CCCCC1
InChIInChI=1S/C13H17BrOS/c14-11-5-4-6-12(9-11)16-10-13(15)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8,10H2
InChIKeyTUSPOAWTFCCQCQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.24
Rot. Bonds3

About 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol

1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol (PubChem CID 65214050) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol
PubChem CID65214050
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol
SMILESOC1(CSc2cccc(Br)c2)CCCCC1
InChIInChI=1S/C13H17BrOS/c14-11-5-4-6-12(9-11)16-10-13(15)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8,10H2
InChIKeyTUSPOAWTFCCQCQ-UHFFFAOYSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol (CID 65214050) is 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol is OC1(CSc2cccc(Br)c2)CCCCC1.
What is the InChIKey of 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is TUSPOAWTFCCQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-11-5-4-6-12(9-11)16-10-13(15)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8,10H2.
What are the key properties of 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol?
1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 301.25 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 65214050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).