3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol

C11H14ClFOS — CID 102604918

IUPAC3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFOS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8,14H,5-7H2,1H3
InChIKeyLJRSYLZHMLOGRM-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.34
Rot. Bonds5

About 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 102604918) has the molecular formula C11H14ClFOS and a molecular weight of 248.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
PubChem CID102604918
Molecular FormulaC11H14ClFOS
Molecular Weight248.75 g/mol
Exact Mass248.04
IUPAC Name3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1cc(F)ccc1Cl
InChIInChI=1S/C11H14ClFOS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8,14H,5-7H2,1H3
InChIKeyLJRSYLZHMLOGRM-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
2-[(2-chloro-5-fluorophenyl)methylamino]propan-1-ol
CID 102615479
1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
CID 102622032
3-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-methylpropan-1-ol
CID 66105549
3-[(2,5-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 84585786
1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
CID 102622034
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]butanoic acid
CID 102615126
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226350
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol (CID 102604918) is 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSCc1cc(F)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is LJRSYLZHMLOGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFOS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8,14H,5-7H2,1H3.
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol?
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 248.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 102604918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).