(4-amino-3-nitrophenyl)methanethiol

C7H8N2O2S — CID 21319287

IUPAC(4-amino-3-nitrophenyl)methanethiol
SMILESNc1ccc(CS)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2S/c8-6-2-1-5(4-12)3-7(6)9(10)11/h1-3,12H,4,8H2
InChIKeyJHPKCTCEEMEHSK-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.61
Rot. Bonds2

About (4-amino-3-nitrophenyl)methanethiol

(4-amino-3-nitrophenyl)methanethiol (PubChem CID 21319287) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)methanethiol.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)methanethiol
PubChem CID21319287
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name(4-amino-3-nitrophenyl)methanethiol
SMILESNc1ccc(CS)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2S/c8-6-2-1-5(4-12)3-7(6)9(10)11/h1-3,12H,4,8H2
InChIKeyJHPKCTCEEMEHSK-UHFFFAOYSA-N
XLogP1.61
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
4-amino-3-nitrobenzenethiol
CID 11423822
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)methanethiol?
The IUPAC name of (4-amino-3-nitrophenyl)methanethiol (CID 21319287) is (4-amino-3-nitrophenyl)methanethiol.
What is the SMILES notation for (4-amino-3-nitrophenyl)methanethiol?
The canonical SMILES for (4-amino-3-nitrophenyl)methanethiol is Nc1ccc(CS)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)methanethiol?
The InChIKey is JHPKCTCEEMEHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c8-6-2-1-5(4-12)3-7(6)9(10)11/h1-3,12H,4,8H2.
What are the key properties of (4-amino-3-nitrophenyl)methanethiol?
(4-amino-3-nitrophenyl)methanethiol has a molecular weight of 184.22 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)methanethiol is sourced from PubChem (CID 21319287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).