5-chloro-7-methyl-1,3-benzoxathiol-2-one

C8H5ClO2S — CID 10932490

IUPAC5-chloro-7-methyl-1,3-benzoxathiol-2-one
SMILESCc1cc(Cl)cc2sc(=O)oc12
InChIInChI=1S/C8H5ClO2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKeySPUKAJZUHQZAAK-UHFFFAOYSA-N
MW200.65 g/mol
LogP2.82
Rot. Bonds

About 5-chloro-7-methyl-1,3-benzoxathiol-2-one

5-chloro-7-methyl-1,3-benzoxathiol-2-one (PubChem CID 10932490) has the molecular formula C8H5ClO2S and a molecular weight of 200.65 g/mol. Its IUPAC name is 5-chloro-7-methyl-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-chloro-7-methyl-1,3-benzoxathiol-2-one
PubChem CID10932490
Molecular FormulaC8H5ClO2S
Molecular Weight200.65 g/mol
Exact Mass199.97
IUPAC Name5-chloro-7-methyl-1,3-benzoxathiol-2-one
SMILESCc1cc(Cl)cc2sc(=O)oc12
InChIInChI=1S/C8H5ClO2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKeySPUKAJZUHQZAAK-UHFFFAOYSA-N
XLogP2.82
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methylbenzo[d][1,3]oxathiol-2-one
CID 89668322
5-Chloro-2,3-dihydro-1-benzofuran-7-thiol
CID 104546164
5-Chloro-7-hydroxysulfanyl-2,3-dihydro-1-benzofuran
CID 134260535
[5-chloro-2-methoxy-3-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]sulfanylphenyl]methyl acetate
CID 170395987
(5-Chloro-3-chlorosulfanyl-2-methoxyphenyl)methyl acetate
CID 172620919
(5-Chloro-7-phenylsulfanyl-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 176271425
5-Chloro-2-methoxy-3-methylbenzenethiol
CID 83530562
2-(5-Chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid
CID 98022033
2-(5-Chloro-2-methoxy-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852314
2-(5-Chloro-2-methoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852423
2-(5-Chloro-2-methoxy-3-methylphenyl)sulfanylpropan-1-ol
CID 116852544
2-(5-Chloro-2-methoxy-3-methylphenyl)sulfanylethanol
CID 116852665

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methyl-1,3-benzoxathiol-2-one?
The IUPAC name of 5-chloro-7-methyl-1,3-benzoxathiol-2-one (CID 10932490) is 5-chloro-7-methyl-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-chloro-7-methyl-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-chloro-7-methyl-1,3-benzoxathiol-2-one is Cc1cc(Cl)cc2sc(=O)oc12.
What is the InChIKey of 5-chloro-7-methyl-1,3-benzoxathiol-2-one?
The InChIKey is SPUKAJZUHQZAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3.
What are the key properties of 5-chloro-7-methyl-1,3-benzoxathiol-2-one?
5-chloro-7-methyl-1,3-benzoxathiol-2-one has a molecular weight of 200.65 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methyl-1,3-benzoxathiol-2-one is sourced from PubChem (CID 10932490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).