methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate

C16H14O2S2 — CID 67544521

IUPACmethyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C\Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H14O2S2/c1-18-16(17)15(20-14-10-6-3-7-11-14)12-19-13-8-4-2-5-9-13/h2-12H,1H3/b15-12+
InChIKeyGVIRUIPEAWMSLK-NTCAYCPXSA-N
MW302.42 g/mol
LogP4.59
Rot. Bonds5

About methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate

methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate (PubChem CID 67544521) has the molecular formula C16H14O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
PubChem CID67544521
Molecular FormulaC16H14O2S2
Molecular Weight302.42 g/mol
Exact Mass302.04
IUPAC Namemethyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C(=C\Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H14O2S2/c1-18-16(17)15(20-14-10-6-3-7-11-14)12-19-13-8-4-2-5-9-13/h2-12H,1H3/b15-12+
InChIKeyGVIRUIPEAWMSLK-NTCAYCPXSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 134695129
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
(E)-N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enamide
CID 67544076
2-(dimethylamino)-6-methoxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
CID 173389577
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
CID 131715853
1-O-ethyl 6-O-methyl (2Z,4Z)-2-(dimethylamino)-5-phenylsulfanylhexa-2,4-dienedioate
CID 88607957
methyl phenylsulfanylformate
CID 10241190
methyl N-[(Z)-1-phenylsulfanylprop-1-en-2-yl]carbamate
CID 12963032
2-methylsulfanyl-N-phenyl-3-phenylsulfanylprop-2-enamide
CID 67544937

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate (CID 67544521) is methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate is COC(=O)/C(=C\Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate?
The InChIKey is GVIRUIPEAWMSLK-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H14O2S2/c1-18-16(17)15(20-14-10-6-3-7-11-14)12-19-13-8-4-2-5-9-13/h2-12H,1H3/b15-12+.
What are the key properties of methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate?
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate has a molecular weight of 302.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate is sourced from PubChem (CID 67544521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).