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

C16H17ClOS — CID 78951858

IUPAC(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
SMILESCc1ccc(Sc2ccc([C@@H](C)O)cc2Cl)cc1C
InChIInChI=1S/C16H17ClOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m1/s1
InChIKeyZGWFNPQCGRJUJP-GFCCVEGCSA-N
MW292.83 g/mol
LogP5.16
Rot. Bonds3

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

(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol (PubChem CID 78951858) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
PubChem CID78951858
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol
SMILESCc1ccc(Sc2ccc([C@@H](C)O)cc2Cl)cc1C
InChIInChI=1S/C16H17ClOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m1/s1
InChIKeyZGWFNPQCGRJUJP-GFCCVEGCSA-N
XLogP5.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S)-1-[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]ethanol
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CID 63814172
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(1R)-1-[4-(2,5-dimethylphenyl)sulfanylphenyl]ethanol
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(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
(1R)-1-[3-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431914
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CID 63814435
1-(4-butylsulfanyl-3-chlorophenyl)ethanol
CID 63835923

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol?
The IUPAC name of (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol (CID 78951858) is (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol?
The canonical SMILES for (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol is Cc1ccc(Sc2ccc([C@@H](C)O)cc2Cl)cc1C.
What is the InChIKey of (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol?
The InChIKey is ZGWFNPQCGRJUJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-10-4-6-14(8-11(10)2)19-16-7-5-13(12(3)18)9-15(16)17/h4-9,12,18H,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol?
(1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol has a molecular weight of 292.83 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]ethanol is sourced from PubChem (CID 78951858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).