(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol

C13H17ClO3S — CID 107562253

IUPAC(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCc1ccc(C(O)C2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C13H17ClO3S/c1-9-5-6-10(8-11(9)14)13(15)12-4-2-3-7-18(12,16)17/h5-6,8,12-13,15H,2-4,7H2,1H3
InChIKeyLOUVOOCNMKMACS-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.65
Rot. Bonds2

About (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol

(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol (PubChem CID 107562253) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
PubChem CID107562253
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCc1ccc(C(O)C2CCCCS2(=O)=O)cc1Cl
InChIInChI=1S/C13H17ClO3S/c1-9-5-6-10(8-11(9)14)13(15)12-4-2-3-7-18(12,16)17/h5-6,8,12-13,15H,2-4,7H2,1H3
InChIKeyLOUVOOCNMKMACS-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
CID 104521053
(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104661167
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
CID 104522717
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
1-(3-chloro-4-methylphenyl)-2-cycloheptylethanol
CID 107562179
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
CID 171267974
1-[(3-chloro-4-methylphenyl)-hydroxymethyl]cycloheptan-1-ol
CID 107560180
(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
CID 104521196
1-(3-chloro-4-methylphenyl)-2-(oxan-2-yl)ethanol
CID 107560134
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol (CID 107562253) is (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol is Cc1ccc(C(O)C2CCCCS2(=O)=O)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol?
The InChIKey is LOUVOOCNMKMACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-9-5-6-10(8-11(9)14)13(15)12-4-2-3-7-18(12,16)17/h5-6,8,12-13,15H,2-4,7H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol?
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol has a molecular weight of 288.80 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 107562253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).