ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one

C13H19NO3S — CID 91585460

IUPACethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
SMILESCC.CC(=O)[C@@H](C)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S.C2H6/c1-8(9(2)13)7-16-11-6-4-3-5-10(11)12(14)15;1-2/h3-6,8H,7H2,1-2H3;1-2H3/t8-;/m0./s1
InChIKeyJSKRSWBLZOXWRG-QRPNPIFTSA-N
MW269.37 g/mol
LogP3.94
Rot. Bonds5

About ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one

ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one (PubChem CID 91585460) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Nameethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
PubChem CID91585460
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
SMILESCC.CC(=O)[C@@H](C)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3S.C2H6/c1-8(9(2)13)7-16-11-6-4-3-5-10(11)12(14)15;1-2/h3-6,8H,7H2,1-2H3;1-2H3/t8-;/m0./s1
InChIKeyJSKRSWBLZOXWRG-QRPNPIFTSA-N
XLogP3.94
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one 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

(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-butylsulfanyl-2-nitrobenzene
CID 12646349
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one?
The IUPAC name of ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one (CID 91585460) is ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one.
What is the SMILES notation for ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one?
The canonical SMILES for ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one is CC.CC(=O)[C@@H](C)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one?
The InChIKey is JSKRSWBLZOXWRG-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13NO3S.C2H6/c1-8(9(2)13)7-16-11-6-4-3-5-10(11)12(14)15;1-2/h3-6,8H,7H2,1-2H3;1-2H3/t8-;/m0./s1.
What are the key properties of ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one?
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one has a molecular weight of 269.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one is sourced from PubChem (CID 91585460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).