(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one

C13H13NO2S — CID 89207810

IUPAC(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
SMILESCC(=O)/C(=C\C(C)S)c1nc2ccccc2o1
InChIInChI=1S/C13H13NO2S/c1-8(17)7-10(9(2)15)13-14-11-5-3-4-6-12(11)16-13/h3-8,17H,1-2H3/b10-7+
InChIKeyVHLKGFVVPQYSKY-JXMROGBWSA-N
MW247.32 g/mol
LogP3.12
Rot. Bonds3

About (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one

(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one (PubChem CID 89207810) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
PubChem CID89207810
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
SMILESCC(=O)/C(=C\C(C)S)c1nc2ccccc2o1
InChIInChI=1S/C13H13NO2S/c1-8(17)7-10(9(2)15)13-14-11-5-3-4-6-12(11)16-13/h3-8,17H,1-2H3/b10-7+
InChIKeyVHLKGFVVPQYSKY-JXMROGBWSA-N
XLogP3.12
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 3255472
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one?
The IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one (CID 89207810) is (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one.
What is the SMILES notation for (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one?
The canonical SMILES for (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one is CC(=O)/C(=C\C(C)S)c1nc2ccccc2o1.
What is the InChIKey of (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one?
The InChIKey is VHLKGFVVPQYSKY-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8(17)7-10(9(2)15)13-14-11-5-3-4-6-12(11)16-13/h3-8,17H,1-2H3/b10-7+.
What are the key properties of (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one?
(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one has a molecular weight of 247.32 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one is sourced from PubChem (CID 89207810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).