3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol

C9H15F3OS — CID 63900225

IUPAC3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CSCC1CCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3OS/c10-9(11,12)8(13)6-14-5-7-3-1-2-4-7/h7-8,13H,1-6H2
InChIKeyNZORMLGJACJXNV-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.83
Rot. Bonds4

About 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol

3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 63900225) has the molecular formula C9H15F3OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol
PubChem CID63900225
Molecular FormulaC9H15F3OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CSCC1CCCC1)C(F)(F)F
InChIInChI=1S/C9H15F3OS/c10-9(11,12)8(13)6-14-5-7-3-1-2-4-7/h7-8,13H,1-6H2
InChIKeyNZORMLGJACJXNV-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol (CID 63900225) is 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol is OC(CSCC1CCCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is NZORMLGJACJXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3OS/c10-9(11,12)8(13)6-14-5-7-3-1-2-4-7/h7-8,13H,1-6H2.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol?
3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 228.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).