(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine

C9H10N2O2S — CID 130642913

IUPAC(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCSc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C9H10N2O2S/c10-6-4-5-14-8-3-1-2-7(9(6)8)11(12)13/h1-3,6H,4-5,10H2/t6-/m0/s1
InChIKeyMJRCNKBAJTXBGE-LURJTMIESA-N
MW210.26 g/mol
LogP2.09
Rot. Bonds1

About (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine

(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 130642913) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID130642913
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
SMILESN[C@H]1CCSc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C9H10N2O2S/c10-6-4-5-14-8-3-1-2-7(9(6)8)11(12)13/h1-3,6H,4-5,10H2/t6-/m0/s1
InChIKeyMJRCNKBAJTXBGE-LURJTMIESA-N
XLogP2.09
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
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 (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine 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

2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
8-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 130137675
cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine
CID 178202699
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81305887
4-methyl-5-nitro-2,3-dihydro-1,4-benzothiazine
CID 12869182
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349
8-nitro-3,4-dihydro-2H-thiochromene
CID 130045345
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
cyclopropanamine;1-fluoro-2-nitrobenzene
CID 157106778
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(1S)-6-nitro-2,3-dihydro-1H-indene-1,7-diamine
CID 130657856

Frequently Asked Questions

What is the IUPAC name of (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine (CID 130642913) is (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine is N[C@H]1CCSc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MJRCNKBAJTXBGE-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-6-4-5-14-8-3-1-2-7(9(6)8)11(12)13/h1-3,6H,4-5,10H2/t6-/m0/s1.
What are the key properties of (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 210.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 130642913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).