methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate

C13H16O2S — CID 11139120

IUPACmethyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
SMILESCOC(=O)/C=C\[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-11(8-9-13(14)15-2)10-16-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-/t11-/m0/s1
InChIKeyVCRKSRQSDOAIHG-IQQGHNRFSA-N
MW236.34 g/mol
LogP3.14
Rot. Bonds5

About methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate

methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate (PubChem CID 11139120) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
PubChem CID11139120
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
SMILESCOC(=O)/C=C\[C@H](C)CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-11(8-9-13(14)15-2)10-16-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-/t11-/m0/s1
InChIKeyVCRKSRQSDOAIHG-IQQGHNRFSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
CID 57001829
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate?
The IUPAC name of methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate (CID 11139120) is methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate.
What is the SMILES notation for methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate?
The canonical SMILES for methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate is COC(=O)/C=C\[C@H](C)CSc1ccccc1.
What is the InChIKey of methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate?
The InChIKey is VCRKSRQSDOAIHG-IQQGHNRFSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11(8-9-13(14)15-2)10-16-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8-/t11-/m0/s1.
What are the key properties of methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate?
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate has a molecular weight of 236.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate is sourced from PubChem (CID 11139120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).