3-oxobutan-2-yl 4-nitrobenzenecarbodithioate

C11H11NO3S2 — CID 10355735

IUPAC3-oxobutan-2-yl 4-nitrobenzenecarbodithioate
SMILESCC(=O)C(C)SC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S2/c1-7(13)8(2)17-11(16)9-3-5-10(6-4-9)12(14)15/h3-6,8H,1-2H3
InChIKeyMPNMTSLZOCBWPP-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.98
Rot. Bonds4

About 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate

3-oxobutan-2-yl 4-nitrobenzenecarbodithioate (PubChem CID 10355735) has the molecular formula C11H11NO3S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate.

Molecular Properties

Compound Name3-oxobutan-2-yl 4-nitrobenzenecarbodithioate
PubChem CID10355735
Molecular FormulaC11H11NO3S2
Molecular Weight269.35 g/mol
Exact Mass269.02
IUPAC Name3-oxobutan-2-yl 4-nitrobenzenecarbodithioate
SMILESCC(=O)C(C)SC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S2/c1-7(13)8(2)17-11(16)9-3-5-10(6-4-9)12(14)15/h3-6,8H,1-2H3
InChIKeyMPNMTSLZOCBWPP-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 57342828
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
1-(4-nitrophenyl)ethylidenethiourea
CID 174528048
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate?
The IUPAC name of 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate (CID 10355735) is 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate.
What is the SMILES notation for 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate?
The canonical SMILES for 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate is CC(=O)C(C)SC(=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate?
The InChIKey is MPNMTSLZOCBWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S2/c1-7(13)8(2)17-11(16)9-3-5-10(6-4-9)12(14)15/h3-6,8H,1-2H3.
What are the key properties of 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate?
3-oxobutan-2-yl 4-nitrobenzenecarbodithioate has a molecular weight of 269.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 4-nitrobenzenecarbodithioate is sourced from PubChem (CID 10355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).