1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol

C14H11ClF2OS — CID 63813861

IUPAC1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H11ClF2OS/c1-8(18)9-2-5-14(11(15)6-9)19-10-3-4-12(16)13(17)7-10/h2-8,18H,1H3
InChIKeyNXYVLCAUFOEMKI-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.82
Rot. Bonds3

About 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol

1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol (PubChem CID 63813861) has the molecular formula C14H11ClF2OS and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol
PubChem CID63813861
Molecular FormulaC14H11ClF2OS
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Sc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H11ClF2OS/c1-8(18)9-2-5-14(11(15)6-9)19-10-3-4-12(16)13(17)7-10/h2-8,18H,1H3
InChIKeyNXYVLCAUFOEMKI-UHFFFAOYSA-N
XLogP4.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol (CID 63813861) is 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol is CC(O)c1ccc(Sc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol?
The InChIKey is NXYVLCAUFOEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2OS/c1-8(18)9-2-5-14(11(15)6-9)19-10-3-4-12(16)13(17)7-10/h2-8,18H,1H3.
What are the key properties of 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol?
1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol has a molecular weight of 300.76 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3,4-difluorophenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 63813861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).