4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid

C10H12ClNO3S — CID 141376767

IUPAC4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid
SMILESO=C(S)CCCC1(Cl)C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H12ClNO3S/c11-10(6-2-4-9(13)16)5-1-3-8(7-10)12(14)15/h1,3,5H,2,4,6-7H2,(H,13,16)
InChIKeyNFHYKBUAKOCTJF-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.71
Rot. Bonds5

About 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid

4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid (PubChem CID 141376767) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid.

Molecular Properties

Compound Name4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid
PubChem CID141376767
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid
SMILESO=C(S)CCCC1(Cl)C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C10H12ClNO3S/c11-10(6-2-4-9(13)16)5-1-3-8(7-10)12(14)15/h1,3,5H,2,4,6-7H2,(H,13,16)
InChIKeyNFHYKBUAKOCTJF-UHFFFAOYSA-N
XLogP2.71
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid 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

1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
CID 88694502
ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
CID 141275337
ethyl N-[[(1,5-dinitrocyclohexa-2,4-dien-1-yl)amino]carbamothioyl]carbamate
CID 152670911
4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one
CID 163958281
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
1-nitro-5-propylidenecyclohexa-1,3-diene
CID 142637545
ethane;1-nitrocyclohexene
CID 123419787
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 97303727

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid?
The IUPAC name of 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid (CID 141376767) is 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid.
What is the SMILES notation for 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid?
The canonical SMILES for 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid is O=C(S)CCCC1(Cl)C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid?
The InChIKey is NFHYKBUAKOCTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-10(6-2-4-9(13)16)5-1-3-8(7-10)12(14)15/h1,3,5H,2,4,6-7H2,(H,13,16).
What are the key properties of 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid?
4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid has a molecular weight of 261.73 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-5-nitrocyclohexa-2,4-dien-1-yl)butanethioic S-acid is sourced from PubChem (CID 141376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).