2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone

C11H11ClO3S — CID 116917851

IUPAC2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H11ClO3S/c12-7-10(13)8-3-4-11-9(6-8)2-1-5-16(11,14)15/h3-4,6H,1-2,5,7H2
InChIKeyJDXGCNXXOGBMPF-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.83
Rot. Bonds2

About 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone

2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone (PubChem CID 116917851) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
PubChem CID116917851
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESO=C(CCl)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H11ClO3S/c12-7-10(13)8-3-4-11-9(6-8)2-1-5-16(11,14)15/h3-4,6H,1-2,5,7H2
InChIKeyJDXGCNXXOGBMPF-UHFFFAOYSA-N
XLogP1.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one
CID 59881743
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766727
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
2-chloro-1-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)ethanone
CID 82242395
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 110766740
2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
8-(2-chloroacetyl)-3,4,5,6-tetrahydro-1-benzoxocin-2-one
CID 145166228
6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
CID 110774321
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone (CID 116917851) is 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone is O=C(CCl)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The InChIKey is JDXGCNXXOGBMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c12-7-10(13)8-3-4-11-9(6-8)2-1-5-16(11,14)15/h3-4,6H,1-2,5,7H2.
What are the key properties of 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone has a molecular weight of 258.73 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone is sourced from PubChem (CID 116917851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).