2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol

C13H16Cl2OS — CID 112736306

IUPAC2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol
SMILESOC1CCCCCC1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2OS/c14-9-6-10(15)8-11(7-9)17-13-5-3-1-2-4-12(13)16/h6-8,12-13,16H,1-5H2
InChIKeyHWJQZWCQHVQPLV-UHFFFAOYSA-N
MW291.24 g/mol
LogP4.78
Rot. Bonds2

About 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol

2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol (PubChem CID 112736306) has the molecular formula C13H16Cl2OS and a molecular weight of 291.24 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol
PubChem CID112736306
Molecular FormulaC13H16Cl2OS
Molecular Weight291.24 g/mol
Exact Mass290.03
IUPAC Name2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol
SMILESOC1CCCCCC1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2OS/c14-9-6-10(15)8-11(7-9)17-13-5-3-1-2-4-12(13)16/h6-8,12-13,16H,1-5H2
InChIKeyHWJQZWCQHVQPLV-UHFFFAOYSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol?
The IUPAC name of 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol (CID 112736306) is 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol.
What is the SMILES notation for 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol?
The canonical SMILES for 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol is OC1CCCCCC1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol?
The InChIKey is HWJQZWCQHVQPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS/c14-9-6-10(15)8-11(7-9)17-13-5-3-1-2-4-12(13)16/h6-8,12-13,16H,1-5H2.
What are the key properties of 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol?
2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol has a molecular weight of 291.24 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)sulfanylcycloheptan-1-ol is sourced from PubChem (CID 112736306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).