methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate

C18H19NO2S — CID 134953789

IUPACmethyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](Nc1ccc(SC)cc1)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-13(18(20)21-2)17(14-7-5-4-6-8-14)19-15-9-11-16(22-3)12-10-15/h4-12,17,19H,1H2,2-3H3/t17-/m0/s1
InChIKeyUFJMGSJFRSWJRA-KRWDZBQOSA-N
MW313.42 g/mol
LogP4.29
Rot. Bonds6

About methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate

methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate (PubChem CID 134953789) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate
PubChem CID134953789
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](Nc1ccc(SC)cc1)c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-13(18(20)21-2)17(14-7-5-4-6-8-14)19-15-9-11-16(22-3)12-10-15/h4-12,17,19H,1H2,2-3H3/t17-/m0/s1
InChIKeyUFJMGSJFRSWJRA-KRWDZBQOSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate (CID 134953789) is methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@H](Nc1ccc(SC)cc1)c1ccccc1.
What is the InChIKey of methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate?
The InChIKey is UFJMGSJFRSWJRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13(18(20)21-2)17(14-7-5-4-6-8-14)19-15-9-11-16(22-3)12-10-15/h4-12,17,19H,1H2,2-3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate has a molecular weight of 313.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(4-methylsulfanylanilino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 134953789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).