(3-methylphenyl)sulfanyl prop-2-enoate

C10H10O2S — CID 139627241

IUPAC(3-methylphenyl)sulfanyl prop-2-enoate
SMILESC=CC(=O)OSc1cccc(C)c1
InChIInChI=1S/C10H10O2S/c1-3-10(11)12-13-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
InChIKeyWYMKGTZUPWPOKO-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.73
Rot. Bonds3

About (3-methylphenyl)sulfanyl prop-2-enoate

(3-methylphenyl)sulfanyl prop-2-enoate (PubChem CID 139627241) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3-methylphenyl)sulfanyl prop-2-enoate.

Molecular Properties

Compound Name(3-methylphenyl)sulfanyl prop-2-enoate
PubChem CID139627241
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name(3-methylphenyl)sulfanyl prop-2-enoate
SMILESC=CC(=O)OSc1cccc(C)c1
InChIInChI=1S/C10H10O2S/c1-3-10(11)12-13-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
InChIKeyWYMKGTZUPWPOKO-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
1-(3-methylphenyl)sulfanylpent-4-en-2-one
CID 66086575
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
1-ethenyl-3-methylbenzene;sulfur dioxide
CID 157220077
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
formic acid;1,3-xylene;hydrochloride
CID 143757587
N-[(3-methylphenyl)sulfanylcarbamoyl]acetamide
CID 123881295
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
methyl-(3-methylphenyl)sulfanylcarbamic acid
CID 19991655
1-(3-methylphenyl)but-3-en-1-one
CID 61380184

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)sulfanyl prop-2-enoate?
The IUPAC name of (3-methylphenyl)sulfanyl prop-2-enoate (CID 139627241) is (3-methylphenyl)sulfanyl prop-2-enoate.
What is the SMILES notation for (3-methylphenyl)sulfanyl prop-2-enoate?
The canonical SMILES for (3-methylphenyl)sulfanyl prop-2-enoate is C=CC(=O)OSc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl)sulfanyl prop-2-enoate?
The InChIKey is WYMKGTZUPWPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-3-10(11)12-13-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3.
What are the key properties of (3-methylphenyl)sulfanyl prop-2-enoate?
(3-methylphenyl)sulfanyl prop-2-enoate has a molecular weight of 194.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)sulfanyl prop-2-enoate is sourced from PubChem (CID 139627241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).