butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

C12H12ClNO3S — CID 535372

IUPACbutyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3S/c1-2-3-6-16-11(15)14-9-5-4-8(13)7-10(9)17-12(14)18/h4-5,7H,2-3,6H2,1H3
InChIKeySERKGZVEUSVOMO-UHFFFAOYSA-N
MW285.75 g/mol
LogP4.40
Rot. Bonds3

About butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate

butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (PubChem CID 535372) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
PubChem CID535372
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Namebutyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO3S/c1-2-3-6-16-11(15)14-9-5-4-8(13)7-10(9)17-12(14)18/h4-5,7H,2-3,6H2,1H3
InChIKeySERKGZVEUSVOMO-UHFFFAOYSA-N
XLogP4.40
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phosalone
CID 4793
6-Chloro-2,3-dihydrobenzoxazol-2-one
CID 29858
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
Phenyl 5-Chloro-2-Oxobenzo(D)Oxazole-3(2H)-Carboxylate
CID 555874
3-Benzoxazolinecarboxylic acid, 5-chloro-2-oxo-, ethyl ester
CID 212810
2-Benzoxazolinone, 5-chloro-3-methyl-
CID 22033
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034
(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
CID 776366
phenyl 2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 3620862
6-Chlorobenzoxazole-2(3H)-thione
CID 2119214
Methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
2-methylphenyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 683229

Frequently Asked Questions

What is the IUPAC name of butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The IUPAC name of butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate (CID 535372) is butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is CCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21.
What is the InChIKey of butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
The InChIKey is SERKGZVEUSVOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-2-3-6-16-11(15)14-9-5-4-8(13)7-10(9)17-12(14)18/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate?
butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate has a molecular weight of 285.75 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 535372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).