(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol

C12H17ClO2S — CID 2058941

IUPAC(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO2S/c1-2-15-7-12(14)9-16-8-10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyVALGTFOEPPCMGO-LBPRGKRZSA-N
MW260.79 g/mol
LogP2.97
Rot. Bonds7

About (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol

(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol (PubChem CID 2058941) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
PubChem CID2058941
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClO2S/c1-2-15-7-12(14)9-16-8-10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyVALGTFOEPPCMGO-LBPRGKRZSA-N
XLogP2.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-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 (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol (CID 2058941) is (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol is CCOC[C@H](O)CSCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol?
The InChIKey is VALGTFOEPPCMGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-2-15-7-12(14)9-16-8-10-3-5-11(13)6-4-10/h3-6,12,14H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol?
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol has a molecular weight of 260.79 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol is sourced from PubChem (CID 2058941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).