2-(2-chloro-4-nitrophenyl)ethanethioic S-acid

C8H6ClNO3S — CID 91621429

IUPAC2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
SMILESO=C(S)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClNO3S/c9-7-4-6(10(12)13)2-1-5(7)3-8(11)14/h1-2,4H,3H2,(H,11,14)
InChIKeyBMIKQIWNEMDUEM-UHFFFAOYSA-N
MW231.66 g/mol
LogP2.25
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid

2-(2-chloro-4-nitrophenyl)ethanethioic S-acid (PubChem CID 91621429) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
PubChem CID91621429
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
SMILESO=C(S)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H6ClNO3S/c9-7-4-6(10(12)13)2-1-5(7)3-8(11)14/h1-2,4H,3H2,(H,11,14)
InChIKeyBMIKQIWNEMDUEM-UHFFFAOYSA-N
XLogP2.25
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid (CID 91621429) is 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid is O=C(S)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid?
The InChIKey is BMIKQIWNEMDUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c9-7-4-6(10(12)13)2-1-5(7)3-8(11)14/h1-2,4H,3H2,(H,11,14).
What are the key properties of 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid?
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid has a molecular weight of 231.66 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)ethanethioic S-acid is sourced from PubChem (CID 91621429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).