(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid

C15H11NO4S — CID 134869623

IUPAC(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4S/c17-15(18)14(10-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)16(19)20/h1-10H,(H,17,18)/b14-10-
InChIKeyLNXXASQDSRKBSN-UVTDQMKNSA-N
MW301.32 g/mol
LogP3.81
Rot. Bonds5

About (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid

(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid (PubChem CID 134869623) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid
PubChem CID134869623
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4S/c17-15(18)14(10-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)16(19)20/h1-10H,(H,17,18)/b14-10-
InChIKeyLNXXASQDSRKBSN-UVTDQMKNSA-N
XLogP3.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
3-{4-[(4-Chlorophenyl)thio]-3-nitrophenyl}acrylic acid
CID 5713130
2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
CID 24938529
S-(2-Nitrophenyl)benzenecarbothiolate
CID 88807973
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
(Z)-3-(2-chlorophenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
CID 134869622
(Z)-3-(4-methylphenyl)-2-(2-nitrophenyl)sulfanylprop-2-enoic acid
CID 134869832
(5E)-5-[(4-nitrophenyl)sulfanyl-phenylmethylidene]furan-2-one
CID 164685911
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
CID 9031226
(E)-3-(4-fluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoic acid
CID 9031227
(E)-3-(3,4-difluorophenyl)-2-(4-nitrophenyl)sulfanylprop-2-enoate
CID 9031313

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid (CID 134869623) is (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid is O=C(O)/C(=C/c1ccccc1)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid?
The InChIKey is LNXXASQDSRKBSN-UVTDQMKNSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-15(18)14(10-11-6-2-1-3-7-11)21-13-9-5-4-8-12(13)16(19)20/h1-10H,(H,17,18)/b14-10-.
What are the key properties of (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid?
(Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid has a molecular weight of 301.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-nitrophenyl)sulfanyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 134869623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).