S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate

C17H16N2O6S — CID 101436510

IUPACS-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
SMILESCOc1ccc(SC(=O)C[C@@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O6S/c1-25-15-6-8-16(9-7-15)26-17(20)10-13(11-18(21)22)12-2-4-14(5-3-12)19(23)24/h2-9,13H,10-11H2,1H3/t13-/m0/s1
InChIKeyXDKHVELONFHJOI-ZDUSSCGKSA-N
MW376.39 g/mol
LogP3.67
Rot. Bonds8

About S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate

S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate (PubChem CID 101436510) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
PubChem CID101436510
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC NameS-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate
SMILESCOc1ccc(SC(=O)C[C@@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N2O6S/c1-25-15-6-8-16(9-7-15)26-17(20)10-13(11-18(21)22)12-2-4-14(5-3-12)19(23)24/h2-9,13H,10-11H2,1H3/t13-/m0/s1
InChIKeyXDKHVELONFHJOI-ZDUSSCGKSA-N
XLogP3.67
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 135070692
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
CID 122219382
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
3-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)-4-nitrobutan-1-one
CID 101457334
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate?
The IUPAC name of S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate (CID 101436510) is S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate?
The canonical SMILES for S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate is COc1ccc(SC(=O)C[C@@H](C[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate?
The InChIKey is XDKHVELONFHJOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-25-15-6-8-16(9-7-15)26-17(20)10-13(11-18(21)22)12-2-4-14(5-3-12)19(23)24/h2-9,13H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate?
S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate has a molecular weight of 376.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) (3R)-4-nitro-3-(4-nitrophenyl)butanethioate is sourced from PubChem (CID 101436510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).