3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol

C7H10N2O3S2 — CID 102771198

IUPAC3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H10N2O3S2/c1-5(2-3-10)13-7-8-4-6(14-7)9(11)12/h4-5,10H,2-3H2,1H3
InChIKeyBXTLIUTZWRIFQY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.91
Rot. Bonds5

About 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol

3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol (PubChem CID 102771198) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
PubChem CID102771198
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
SMILESCC(CCO)Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H10N2O3S2/c1-5(2-3-10)13-7-8-4-6(14-7)9(11)12/h4-5,10H,2-3H2,1H3
InChIKeyBXTLIUTZWRIFQY-UHFFFAOYSA-N
XLogP1.91
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol 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

3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 102770092
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
[4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]methanol
CID 102771204
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
CID 173319985
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
CID 80927305
2-[(4-methyl-2H-tetrazol-3-yl)sulfanyl]-5-nitro-1,3-thiazole
CID 22132861
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol (CID 102771198) is 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol is CC(CCO)Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol?
The InChIKey is BXTLIUTZWRIFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c1-5(2-3-10)13-7-8-4-6(14-7)9(11)12/h4-5,10H,2-3H2,1H3.
What are the key properties of 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol?
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol has a molecular weight of 234.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 102771198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).