4-benzylsulfanyl-3-methylbut-2-enoic acid

C12H14O2S — CID 76975116

IUPAC4-benzylsulfanyl-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSCc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(7-12(13)14)8-15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,13,14)
InChIKeyOIPCAMSOSZQJDD-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.95
Rot. Bonds5

About 4-benzylsulfanyl-3-methylbut-2-enoic acid

4-benzylsulfanyl-3-methylbut-2-enoic acid (PubChem CID 76975116) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-3-methylbut-2-enoic acid
PubChem CID76975116
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-benzylsulfanyl-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSCc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(7-12(13)14)8-15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,13,14)
InChIKeyOIPCAMSOSZQJDD-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
N-acetyl-2-benzylsulfanyl-N-methylacetamide
CID 20540314
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
4-(2-chlorophenyl)sulfanyl-3-methylbut-2-enoic acid
CID 76975138
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
CID 10512362
acetamide;deuterium monohydride;ethylsulfanylmethylbenzene;methanamine
CID 159954033
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-3-methylbut-2-enoic acid?
The IUPAC name of 4-benzylsulfanyl-3-methylbut-2-enoic acid (CID 76975116) is 4-benzylsulfanyl-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-benzylsulfanyl-3-methylbut-2-enoic acid?
The canonical SMILES for 4-benzylsulfanyl-3-methylbut-2-enoic acid is CC(=CC(=O)O)CSCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-3-methylbut-2-enoic acid?
The InChIKey is OIPCAMSOSZQJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-10(7-12(13)14)8-15-9-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,13,14).
What are the key properties of 4-benzylsulfanyl-3-methylbut-2-enoic acid?
4-benzylsulfanyl-3-methylbut-2-enoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-methylbut-2-enoic acid is sourced from PubChem (CID 76975116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).