3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol

C16H15ClF2OS — CID 58022590

IUPAC3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C16H15ClF2OS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16,20H,2,4,8H2
InChIKeyNTLPCNVZWKCUFJ-UHFFFAOYSA-N
MW328.81 g/mol
LogP5.35
Rot. Bonds6

About 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol

3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (PubChem CID 58022590) has the molecular formula C16H15ClF2OS and a molecular weight of 328.81 g/mol. Its IUPAC name is 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
PubChem CID58022590
Molecular FormulaC16H15ClF2OS
Molecular Weight328.81 g/mol
Exact Mass328.05
IUPAC Name3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C16H15ClF2OS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16,20H,2,4,8H2
InChIKeyNTLPCNVZWKCUFJ-UHFFFAOYSA-N
XLogP5.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.81
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
3-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 23399169
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
CID 25029835
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 25030104
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25030105
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
CID 25030318
3-[2-Fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 58022620

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The IUPAC name of 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (CID 58022590) is 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is OCCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The InChIKey is NTLPCNVZWKCUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2OS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16,20H,2,4,8H2.
What are the key properties of 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol has a molecular weight of 328.81 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 58022590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).