methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate

C15H17NO6S — CID 102435733

IUPACmethyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)CCSC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H17NO6S/c1-21-14(17)7-8-23-10-12(15(18)22-2)9-11-3-5-13(6-4-11)16(19)20/h3-6,9H,7-8,10H2,1-2H3/b12-9+
InChIKeyKNYGUCYDRSPEGZ-FMIVXFBMSA-N
MW339.37 g/mol
LogP2.45
Rot. Bonds8

About methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate

methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 102435733) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
PubChem CID102435733
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Namemethyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)CCSC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C15H17NO6S/c1-21-14(17)7-8-23-10-12(15(18)22-2)9-11-3-5-13(6-4-11)16(19)20/h3-6,9H,7-8,10H2,1-2H3/b12-9+
InChIKeyKNYGUCYDRSPEGZ-FMIVXFBMSA-N
XLogP2.45
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
CID 43218442
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
methyl 3-[4-[(Z)-2-nitroprop-1-enyl]phenyl]sulfanylpropanoate
CID 171377492
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate (CID 102435733) is methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate is COC(=O)CCSC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is KNYGUCYDRSPEGZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-21-14(17)7-8-23-10-12(15(18)22-2)9-11-3-5-13(6-4-11)16(19)20/h3-6,9H,7-8,10H2,1-2H3/b12-9+.
What are the key properties of methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate?
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 339.37 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 102435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).