1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol

C13H18ClFOS — CID 65132928

IUPAC1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol
SMILESCC(C)(C)SCC(O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFOS/c1-13(2,3)17-8-11(16)6-9-4-5-10(15)7-12(9)14/h4-5,7,11,16H,6,8H2,1-3H3
InChIKeyWUUJTWKAFPJMHE-UHFFFAOYSA-N
MW276.80 g/mol
LogP3.91
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol

1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol (PubChem CID 65132928) has the molecular formula C13H18ClFOS and a molecular weight of 276.80 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol
PubChem CID65132928
Molecular FormulaC13H18ClFOS
Molecular Weight276.80 g/mol
Exact Mass276.08
IUPAC Name1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol
SMILESCC(C)(C)SCC(O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFOS/c1-13(2,3)17-8-11(16)6-9-4-5-10(15)7-12(9)14/h4-5,7,11,16H,6,8H2,1-3H3
InChIKeyWUUJTWKAFPJMHE-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol (CID 65132928) is 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol is CC(C)(C)SCC(O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol?
The InChIKey is WUUJTWKAFPJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFOS/c1-13(2,3)17-8-11(16)6-9-4-5-10(15)7-12(9)14/h4-5,7,11,16H,6,8H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol?
1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol has a molecular weight of 276.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 65132928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).