2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene

C15H19ClO3S — CID 173407264

IUPAC2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene
SMILESCC(C)(C)Cc1ccccc1.O=CC(S)=C(Cl)C(=O)O
InChIInChI=1S/C11H16.C4H3ClO3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-3(4(7)8)2(9)1-6/h4-8H,9H2,1-3H3;1,9H,(H,7,8)
InChIKeyMNGDADHRBXHZCV-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.93
Rot. Bonds3

About 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene

2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene (PubChem CID 173407264) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene.

Molecular Properties

Compound Name2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene
PubChem CID173407264
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene
SMILESCC(C)(C)Cc1ccccc1.O=CC(S)=C(Cl)C(=O)O
InChIInChI=1S/C11H16.C4H3ClO3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-3(4(7)8)2(9)1-6/h4-8H,9H2,1-3H3;1,9H,(H,7,8)
InChIKeyMNGDADHRBXHZCV-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropylbenzene;methanol
CID 157125736
(2R)-2-benzyl-2,4-dimethylpentanoyl chloride
CID 146469685
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2,2-dimethylpropane;2,2-dimethylpropylbenzene;2,2,3-trimethylbutane
CID 159235518
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
2-benzyl-4,4,4-trifluoro-2-methylbutanoyl chloride
CID 146469643
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564
2,2-dichloro-3-phenylpropanamide
CID 21425793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene?
The IUPAC name of 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene (CID 173407264) is 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene.
What is the SMILES notation for 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene?
The canonical SMILES for 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene is CC(C)(C)Cc1ccccc1.O=CC(S)=C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene?
The InChIKey is MNGDADHRBXHZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C4H3ClO3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-3(4(7)8)2(9)1-6/h4-8H,9H2,1-3H3;1,9H,(H,7,8).
What are the key properties of 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene?
2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene has a molecular weight of 314.83 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-oxo-3-sulfanylbut-2-enoic acid;2,2-dimethylpropylbenzene is sourced from PubChem (CID 173407264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).