2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol

C10H10N2O3S2 — CID 113373853

IUPAC2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
SMILESCC(CO)Sc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S2/c1-6(4-13)17-8-3-2-7-9(11-5-16-7)10(8)12(14)15/h2-3,5-6,13H,4H2,1H3
InChIKeyCNODAUZKFVNHBH-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.68
Rot. Bonds4

About 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol

2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol (PubChem CID 113373853) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
PubChem CID113373853
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Name2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
SMILESCC(CO)Sc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S2/c1-6(4-13)17-8-3-2-7-9(11-5-16-7)10(8)12(14)15/h2-3,5-6,13H,4H2,1H3
InChIKeyCNODAUZKFVNHBH-UHFFFAOYSA-N
XLogP2.68
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.68
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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Related Compounds

2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol
CID 66105966
methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 66115362
3-methyl-1-(4-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198946
2-(4-nitro-1,3-benzothiazol-5-yl)propanoic acid
CID 104571121
4-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentan-1-ol
CID 106350467
3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butan-1-ol
CID 66107727
5-(3-chlorobutan-2-yl)-4-nitro-1,3-benzothiazole
CID 63202619
N-heptan-2-yl-4-nitro-1,3-benzothiazol-5-amine
CID 63540396
3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
CID 63199802
2-methyl-1-[(4-nitro-1,3-benzothiazol-5-yl)amino]propan-2-ol
CID 65109145
5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
CID 63943977
2-ethyl-2-[[(4-nitro-1,3-benzothiazol-5-yl)amino]methyl]butan-1-ol
CID 106255198

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol?
The IUPAC name of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol (CID 113373853) is 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol is CC(CO)Sc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol?
The InChIKey is CNODAUZKFVNHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-6(4-13)17-8-3-2-7-9(11-5-16-7)10(8)12(14)15/h2-3,5-6,13H,4H2,1H3.
What are the key properties of 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol?
2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol has a molecular weight of 270.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 113373853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).