[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate

C13H14O3S2 — CID 10588979

IUPAC[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate
SMILESCSC(=CC(=O)c1cccc(OC(C)=O)c1)SC
InChIInChI=1S/C13H14O3S2/c1-9(14)16-11-6-4-5-10(7-11)12(15)8-13(17-2)18-3/h4-8H,1-3H3
InChIKeyUOWLRDIDTMFBMM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.36
Rot. Bonds5

About [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate

[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate (PubChem CID 10588979) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate
PubChem CID10588979
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate
SMILESCSC(=CC(=O)c1cccc(OC(C)=O)c1)SC
InChIInChI=1S/C13H14O3S2/c1-9(14)16-11-6-4-5-10(7-11)12(15)8-13(17-2)18-3/h4-8H,1-3H3
InChIKeyUOWLRDIDTMFBMM-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
methyl 3-acetyloxybenzoate
CID 577969
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-[(E)-1-phenylprop-1-en-2-yl]phenyl] acetate
CID 132605863
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
hydrazinyl 3-acetyloxybenzoate
CID 70292592
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542

Frequently Asked Questions

What is the IUPAC name of [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate?
The IUPAC name of [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate (CID 10588979) is [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate.
What is the SMILES notation for [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate?
The canonical SMILES for [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate is CSC(=CC(=O)c1cccc(OC(C)=O)c1)SC.
What is the InChIKey of [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate?
The InChIKey is UOWLRDIDTMFBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-9(14)16-11-6-4-5-10(7-11)12(15)8-13(17-2)18-3/h4-8H,1-3H3.
What are the key properties of [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate?
[3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate has a molecular weight of 282.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl] acetate is sourced from PubChem (CID 10588979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).