1,3-benzothiazole;propane-2-thiol

C10H13NS2 — CID 175220020

IUPAC1,3-benzothiazole;propane-2-thiol
SMILESCC(C)S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8S/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4/h1-5H;3-4H,1-2H3
InChIKeyDGKGUDWPIIETBK-UHFFFAOYSA-N
MW211.36 g/mol
LogP3.62
Rot. Bonds

About 1,3-benzothiazole;propane-2-thiol

1,3-benzothiazole;propane-2-thiol (PubChem CID 175220020) has the molecular formula C10H13NS2 and a molecular weight of 211.36 g/mol. Its IUPAC name is 1,3-benzothiazole;propane-2-thiol.

Molecular Properties

Compound Name1,3-benzothiazole;propane-2-thiol
PubChem CID175220020
Molecular FormulaC10H13NS2
Molecular Weight211.36 g/mol
Exact Mass211.05
IUPAC Name1,3-benzothiazole;propane-2-thiol
SMILESCC(C)S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C3H8S/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4/h1-5H;3-4H,1-2H3
InChIKeyDGKGUDWPIIETBK-UHFFFAOYSA-N
XLogP3.62
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;propane-2-thiol?
The IUPAC name of 1,3-benzothiazole;propane-2-thiol (CID 175220020) is 1,3-benzothiazole;propane-2-thiol.
What is the SMILES notation for 1,3-benzothiazole;propane-2-thiol?
The canonical SMILES for 1,3-benzothiazole;propane-2-thiol is CC(C)S.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;propane-2-thiol?
The InChIKey is DGKGUDWPIIETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H8S/c1-2-4-7-6(3-1)8-5-9-7;1-3(2)4/h1-5H;3-4H,1-2H3.
What are the key properties of 1,3-benzothiazole;propane-2-thiol?
1,3-benzothiazole;propane-2-thiol has a molecular weight of 211.36 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;propane-2-thiol is sourced from PubChem (CID 175220020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).