3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol

C13H16Cl2OS — CID 79946366

IUPAC3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2OS/c1-12(2)6-13(16,8-17-7-12)9-4-3-5-10(14)11(9)15/h3-5,16H,6-8H2,1-2H3
InChIKeyXBBXIMLIMHSPCH-UHFFFAOYSA-N
MW291.24 g/mol
LogP4.34
Rot. Bonds1

About 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol

3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol (PubChem CID 79946366) has the molecular formula C13H16Cl2OS and a molecular weight of 291.24 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
PubChem CID79946366
Molecular FormulaC13H16Cl2OS
Molecular Weight291.24 g/mol
Exact Mass290.03
IUPAC Name3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C13H16Cl2OS/c1-12(2)6-13(16,8-17-7-12)9-4-3-5-10(14)11(9)15/h3-5,16H,6-8H2,1-2H3
InChIKeyXBBXIMLIMHSPCH-UHFFFAOYSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466
3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol
CID 114601472
3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
CID 79946733
(1R,5S)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 25132531
6-(2,3-dichlorophenyl)bicyclo[3.1.0]hexan-6-ol
CID 79330835
3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
CID 79947637
1-butyl-4-(2,3-dichlorophenyl)piperidin-4-ol
CID 68815496
3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol
CID 106651318
3-[3-fluoro-4-(trifluoromethyl)phenyl]-5,5-dimethylthian-3-ol
CID 107287597
1-(2,3-dichlorophenyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 64757033
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
3-(3-chloro-2-methylphenyl)-3-hydroxy-1-methylcyclobutane-1-carbonitrile
CID 177346308

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol (CID 79946366) is 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(c2cccc(Cl)c2Cl)C1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol?
The InChIKey is XBBXIMLIMHSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS/c1-12(2)6-13(16,8-17-7-12)9-4-3-5-10(14)11(9)15/h3-5,16H,6-8H2,1-2H3.
What are the key properties of 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol?
3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol has a molecular weight of 291.24 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).