(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol

C10H12ClFO2S — CID 97049241

IUPAC(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C10H12ClFO2S/c11-9-2-1-3-10(12)8(9)6-15-5-7(14)4-13/h1-3,7,13-14H,4-6H2/t7-/m0/s1
InChIKeyGKJFKGBVSXOHNI-ZETCQYMHSA-N
MW250.72 g/mol
LogP2.07
Rot. Bonds5

About (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol

(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 97049241) has the molecular formula C10H12ClFO2S and a molecular weight of 250.72 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID97049241
Molecular FormulaC10H12ClFO2S
Molecular Weight250.72 g/mol
Exact Mass250.02
IUPAC Name(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C10H12ClFO2S/c11-9-2-1-3-10(12)8(9)6-15-5-7(14)4-13/h1-3,7,13-14H,4-6H2/t7-/m0/s1
InChIKeyGKJFKGBVSXOHNI-ZETCQYMHSA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58974839
1-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 66143959
3-[(2,6-dimethylphenyl)methylsulfanyl]propane-1,2-diol
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3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
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(2S)-2-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol
CID 28804612
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
CID 78849252
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
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CID 2780046

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol (CID 97049241) is (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol is OC[C@H](O)CSCc1c(F)cccc1Cl.
What is the InChIKey of (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is GKJFKGBVSXOHNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClFO2S/c11-9-2-1-3-10(12)8(9)6-15-5-7(14)4-13/h1-3,7,13-14H,4-6H2/t7-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol?
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 250.72 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97049241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).