2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol

C16H17ClO3S — CID 60725965

IUPAC2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CSc2ccccc2Cl)cc1OC
InChIInChI=1S/C16H17ClO3S/c1-19-14-8-7-11(9-15(14)20-2)13(18)10-21-16-6-4-3-5-12(16)17/h3-9,13,18H,10H2,1-2H3
InChIKeyBSJJCSGDHRDUIE-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.18
Rot. Bonds6

About 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol

2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol (PubChem CID 60725965) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol
PubChem CID60725965
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc(C(O)CSc2ccccc2Cl)cc1OC
InChIInChI=1S/C16H17ClO3S/c1-19-14-8-7-11(9-15(14)20-2)13(18)10-21-16-6-4-3-5-12(16)17/h3-9,13,18H,10H2,1-2H3
InChIKeyBSJJCSGDHRDUIE-UHFFFAOYSA-N
XLogP4.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)sulfanyl-N-methylethanamine
CID 79700594
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(2-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 99903212
2-cyclopentylsulfanyl-1-(3,4-dimethoxyphenyl)ethanol
CID 65138752
2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol
CID 79699095
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
1-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 61081992
[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
CID 11284069

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol (CID 60725965) is 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol is COc1ccc(C(O)CSc2ccccc2Cl)cc1OC.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol?
The InChIKey is BSJJCSGDHRDUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-19-14-8-7-11(9-15(14)20-2)13(18)10-21-16-6-4-3-5-12(16)17/h3-9,13,18H,10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol?
2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol has a molecular weight of 324.83 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol is sourced from PubChem (CID 60725965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).