2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate

C12H14O2S2 — CID 129175213

IUPAC2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(S)c(S)c1
InChIInChI=1S/C12H14O2S2/c1-8(2)12(13)14-6-5-9-3-4-10(15)11(16)7-9/h3-4,7,15-16H,1,5-6H2,2H3
InChIKeyPADPDPILPYFBQU-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.93
Rot. Bonds4

About 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate

2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 129175213) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID129175213
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc(S)c(S)c1
InChIInChI=1S/C12H14O2S2/c1-8(2)12(13)14-6-5-9-3-4-10(15)11(16)7-9/h3-4,7,15-16H,1,5-6H2,2H3
InChIKeyPADPDPILPYFBQU-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
CID 132521284
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate (CID 129175213) is 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(S)c(S)c1.
What is the InChIKey of 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is PADPDPILPYFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-8(2)12(13)14-6-5-9-3-4-10(15)11(16)7-9/h3-4,7,15-16H,1,5-6H2,2H3.
What are the key properties of 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate?
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 254.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 129175213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).