7-chloro-2-sulfanylthiochromen-4-one

C9H5ClOS2 — CID 11172237

IUPAC7-chloro-2-sulfanylthiochromen-4-one
SMILESO=c1cc(S)sc2cc(Cl)ccc12
InChIInChI=1S/C9H5ClOS2/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,12H
InChIKeyDUJQYGKWNLAUQB-UHFFFAOYSA-N
MW228.73 g/mol
LogP3.20
Rot. Bonds

About 7-chloro-2-sulfanylthiochromen-4-one

7-chloro-2-sulfanylthiochromen-4-one (PubChem CID 11172237) has the molecular formula C9H5ClOS2 and a molecular weight of 228.73 g/mol. Its IUPAC name is 7-chloro-2-sulfanylthiochromen-4-one.

Molecular Properties

Compound Name7-chloro-2-sulfanylthiochromen-4-one
PubChem CID11172237
Molecular FormulaC9H5ClOS2
Molecular Weight228.73 g/mol
Exact Mass227.95
IUPAC Name7-chloro-2-sulfanylthiochromen-4-one
SMILESO=c1cc(S)sc2cc(Cl)ccc12
InChIInChI=1S/C9H5ClOS2/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,12H
InChIKeyDUJQYGKWNLAUQB-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-(4-methylphenyl)thiochromen-4-one
CID 135040043
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
6-chloro-3-methoxy-1-benzothiophene-2-thiol
CID 130870490
4-amino-6-chloro-1-benzothiophene-2-thiol
CID 130803306
7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione
CID 19800077
7-chloro-2-(3-phenylprop-2-enylsulfanyl)thiochromen-4-one
CID 72811492
6-chloro-2-methylthiochromen-4-one
CID 2810162
3,6-dichloro-2-iodo-1-benzothiophene
CID 131138112
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
2-bromo-6-chloro-1-benzothiophene-3-carbonitrile
CID 131053408
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
3-bromo-6-chloro-1-benzothiophene-2-carbaldehyde
CID 84743299

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-sulfanylthiochromen-4-one?
The IUPAC name of 7-chloro-2-sulfanylthiochromen-4-one (CID 11172237) is 7-chloro-2-sulfanylthiochromen-4-one.
What is the SMILES notation for 7-chloro-2-sulfanylthiochromen-4-one?
The canonical SMILES for 7-chloro-2-sulfanylthiochromen-4-one is O=c1cc(S)sc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-sulfanylthiochromen-4-one?
The InChIKey is DUJQYGKWNLAUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClOS2/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,12H.
What are the key properties of 7-chloro-2-sulfanylthiochromen-4-one?
7-chloro-2-sulfanylthiochromen-4-one has a molecular weight of 228.73 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-sulfanylthiochromen-4-one is sourced from PubChem (CID 11172237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).