sulfanylmethyl 4-prop-1-en-2-ylbenzoate

C11H12O2S — CID 129179743

IUPACsulfanylmethyl 4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OCS)cc1
InChIInChI=1S/C11H12O2S/c1-8(2)9-3-5-10(6-4-9)11(12)13-7-14/h3-6,14H,1,7H2,2H3
InChIKeyVDSGJQSPUSEJRH-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.76
Rot. Bonds3

About sulfanylmethyl 4-prop-1-en-2-ylbenzoate

sulfanylmethyl 4-prop-1-en-2-ylbenzoate (PubChem CID 129179743) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is sulfanylmethyl 4-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Namesulfanylmethyl 4-prop-1-en-2-ylbenzoate
PubChem CID129179743
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namesulfanylmethyl 4-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1ccc(C(=O)OCS)cc1
InChIInChI=1S/C11H12O2S/c1-8(2)9-3-5-10(6-4-9)11(12)13-7-14/h3-6,14H,1,7H2,2H3
InChIKeyVDSGJQSPUSEJRH-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2,2-difluoro-3-(4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
CID 89309614
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2-(4-prop-1-en-2-ylphenoxy)ethyl carbamate
CID 19792877
ethyl 4-(2-fluoroprop-2-enoyl)benzoate
CID 11253028
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl 4-prop-1-en-2-ylbenzoate?
The IUPAC name of sulfanylmethyl 4-prop-1-en-2-ylbenzoate (CID 129179743) is sulfanylmethyl 4-prop-1-en-2-ylbenzoate.
What is the SMILES notation for sulfanylmethyl 4-prop-1-en-2-ylbenzoate?
The canonical SMILES for sulfanylmethyl 4-prop-1-en-2-ylbenzoate is C=C(C)c1ccc(C(=O)OCS)cc1.
What is the InChIKey of sulfanylmethyl 4-prop-1-en-2-ylbenzoate?
The InChIKey is VDSGJQSPUSEJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8(2)9-3-5-10(6-4-9)11(12)13-7-14/h3-6,14H,1,7H2,2H3.
What are the key properties of sulfanylmethyl 4-prop-1-en-2-ylbenzoate?
sulfanylmethyl 4-prop-1-en-2-ylbenzoate has a molecular weight of 208.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 4-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 129179743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).