3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol

C8H13N3O3S — CID 66138103

IUPAC3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H13N3O3S/c1-6(3-4-12)15-8-7(11(13)14)9-5-10(8)2/h5-6,12H,3-4H2,1-2H3
InChIKeySBCHGYFODNKNPU-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.19
Rot. Bonds5

About 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol

3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol (PubChem CID 66138103) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
PubChem CID66138103
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H13N3O3S/c1-6(3-4-12)15-8-7(11(13)14)9-5-10(8)2/h5-6,12H,3-4H2,1-2H3
InChIKeySBCHGYFODNKNPU-UHFFFAOYSA-N
XLogP1.19
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol (CID 66138103) is 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol is CC(CCO)Sc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol?
The InChIKey is SBCHGYFODNKNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-6(3-4-12)15-8-7(11(13)14)9-5-10(8)2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol?
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol has a molecular weight of 231.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 66138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).