2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride

C7H4ClNO3S2 — CID 131190249

IUPAC2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2oc(=S)[nH]c12
InChIInChI=1S/C7H4ClNO3S2/c8-14(10,11)5-3-1-2-4-6(5)9-7(13)12-4/h1-3H,(H,9,13)
InChIKeyPOJTVTMIYFUECB-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.42
Rot. Bonds1

About 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride

2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride (PubChem CID 131190249) has the molecular formula C7H4ClNO3S2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride
PubChem CID131190249
Molecular FormulaC7H4ClNO3S2
Molecular Weight249.70 g/mol
Exact Mass248.93
IUPAC Name2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2oc(=S)[nH]c12
InChIInChI=1S/C7H4ClNO3S2/c8-14(10,11)5-3-1-2-4-6(5)9-7(13)12-4/h1-3H,(H,9,13)
InChIKeyPOJTVTMIYFUECB-UHFFFAOYSA-N
XLogP2.42
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzoxazole
CID 712377
6-Benzoxazolesulfonyl chloride, 2,3-dihydro-2-oxo-
CID 119698
N-(2-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 2345464
4-Fluoro-2(3H)-benzoxazolethione
CID 21807258
2-Hydroxybenzo[d]oxazole-4-sulfonyl chloride
CID 54466539
2-Mercapto-1,3-benzoxazole-5-sulfonamide
CID 12268831
N,N-dimethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 2366702
5-(Methylsulfonyl)-2(3H)-benzoxazolethione
CID 10847009
Sulfonyl-benzoxazole
CID 22040917
4-(Trifluoromethoxy)benzo[d]thiazole-2(3H)-thione
CID 133059937
6-fluoro-4-methoxy-3H-1,3-benzothiazole-2-thione
CID 141503460
6-(pentafluorosulfanyl)benzo[d]oxazole-2(3H)-thione
CID 71669214

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride?
The IUPAC name of 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride (CID 131190249) is 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride.
What is the SMILES notation for 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride?
The canonical SMILES for 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cccc2oc(=S)[nH]c12.
What is the InChIKey of 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride?
The InChIKey is POJTVTMIYFUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3S2/c8-14(10,11)5-3-1-2-4-6(5)9-7(13)12-4/h1-3H,(H,9,13).
What are the key properties of 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride?
2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride has a molecular weight of 249.70 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3H-1,3-benzoxazole-4-sulfonyl chloride is sourced from PubChem (CID 131190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).