methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate

C11H12O2S — CID 42598055

IUPACmethyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS
InChIInChI=1S/C11H12O2S/c1-13-11(12)10(8-14)7-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3/b10-7+
InChIKeySNBIWTQWXPOIBF-JXMROGBWSA-N
MW208.28 g/mol
LogP2.17
Rot. Bonds3

About methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate

methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate (PubChem CID 42598055) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
PubChem CID42598055
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS
InChIInChI=1S/C11H12O2S/c1-13-11(12)10(8-14)7-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3/b10-7+
InChIKeySNBIWTQWXPOIBF-JXMROGBWSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate (CID 42598055) is methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1)CS.
What is the InChIKey of methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate?
The InChIKey is SNBIWTQWXPOIBF-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11(12)10(8-14)7-9-5-3-2-4-6-9/h2-7,14H,8H2,1H3/b10-7+.
What are the key properties of methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate?
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 42598055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).