2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone

C9H5ClO3S — CID 163711108

IUPAC2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CCl)c1ccc2oc(=S)oc2c1
InChIInChI=1S/C9H5ClO3S/c10-4-6(11)5-1-2-7-8(3-5)13-9(14)12-7/h1-3H,4H2
InChIKeyKJHKPLATNXFUHS-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.18
Rot. Bonds2

About 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone

2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone (PubChem CID 163711108) has the molecular formula C9H5ClO3S and a molecular weight of 228.66 g/mol. Its IUPAC name is 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
PubChem CID163711108
Molecular FormulaC9H5ClO3S
Molecular Weight228.66 g/mol
Exact Mass227.96
IUPAC Name2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CCl)c1ccc2oc(=S)oc2c1
InChIInChI=1S/C9H5ClO3S/c10-4-6(11)5-1-2-7-8(3-5)13-9(14)12-7/h1-3H,4H2
InChIKeyKJHKPLATNXFUHS-UHFFFAOYSA-N
XLogP3.18
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
CID 130967524
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373552
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
CID 145166228
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
5-(2-chloroacetyl)-2-hydroxybenzamide
CID 12595689
2-oxo-1,3-benzodioxole-5-carboxamide
CID 21398782
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
2-chloro-1-(4-morpholin-4-ylphenyl)ethanone
CID 130136658

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone (CID 163711108) is 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone is O=C(CCl)c1ccc2oc(=S)oc2c1.
What is the InChIKey of 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is KJHKPLATNXFUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO3S/c10-4-6(11)5-1-2-7-8(3-5)13-9(14)12-7/h1-3H,4H2.
What are the key properties of 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone?
2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 228.66 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 163711108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).