(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol

C13H16Cl2OS2 — CID 103345266

IUPAC(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
SMILESCC1SCC(C(O)c2ccc(Cl)c(Cl)c2)SC1C
InChIInChI=1S/C13H16Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)9-3-4-10(14)11(15)5-9/h3-5,7-8,12-13,16H,6H2,1-2H3
InChIKeyYFJCCYGCEYQQOG-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.65
Rot. Bonds2

About (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol

(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol (PubChem CID 103345266) has the molecular formula C13H16Cl2OS2 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
PubChem CID103345266
Molecular FormulaC13H16Cl2OS2
Molecular Weight323.31 g/mol
Exact Mass322.00
IUPAC Name(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
SMILESCC1SCC(C(O)c2ccc(Cl)c(Cl)c2)SC1C
InChIInChI=1S/C13H16Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)9-3-4-10(14)11(15)5-9/h3-5,7-8,12-13,16H,6H2,1-2H3
InChIKeyYFJCCYGCEYQQOG-UHFFFAOYSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345312
(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluoro-3-methylphenyl)methanol
CID 103345091
(5,6-dimethyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methanol
CID 103345172
(3-cyclobutylphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345294
(5-chloro-2-methoxyphenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345211
(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345442
cyclooctyl-(3,4-dichlorophenyl)methanol
CID 65023087
(3,4-dichlorophenyl)-(3-methylcyclohexyl)methanol
CID 55187547
1-(5,6-dimethyl-1,4-dithian-2-yl)-1-(3,4-dimethylphenyl)-N-methylmethanamine
CID 103345907
(S)-azetidin-3-yl-(3,4-dichlorophenyl)methanol;hydrochloride
CID 71515954
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782918

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol (CID 103345266) is (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol is CC1SCC(C(O)c2ccc(Cl)c(Cl)c2)SC1C.
What is the InChIKey of (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol?
The InChIKey is YFJCCYGCEYQQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2OS2/c1-7-8(2)18-12(6-17-7)13(16)9-3-4-10(14)11(15)5-9/h3-5,7-8,12-13,16H,6H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol?
(3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol has a molecular weight of 323.31 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 103345266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).