3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol

C11H15NS2 — CID 116999259

IUPAC3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol
SMILESSCCCc1ccc2c(c1)NCCS2
InChIInChI=1S/C11H15NS2/c13-6-1-2-9-3-4-11-10(8-9)12-5-7-14-11/h3-4,8,12-13H,1-2,5-7H2
InChIKeyUWVARAWBCWFUEZ-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.07
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol

3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol (PubChem CID 116999259) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol
PubChem CID116999259
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Name3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol
SMILESSCCCc1ccc2c(c1)NCCS2
InChIInChI=1S/C11H15NS2/c13-6-1-2-9-3-4-11-10(8-9)12-5-7-14-11/h3-4,8,12-13H,1-2,5-7H2
InChIKeyUWVARAWBCWFUEZ-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-piperidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116999243
3-[2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)ethyl]morpholine
CID 116999266
3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-2,2-dimethylpropanenitrile
CID 116999263
2-amino-3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propan-1-ol
CID 116999271
4-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)cyclohexan-1-ol
CID 116999268
1-[1-(3,4-dihydro-2H-1,4-benzothiazin-6-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116999282
1-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)cyclopropan-1-amine
CID 116999100
7-(2-pyrrolidin-3-ylethyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 116999039
5-ethyl-2,3-dihydro-1,3-benzothiazole
CID 89109120
2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine
CID 116999217
2-(2,3-dihydro-1H-benzimidazol-5-yl)ethanethiol
CID 148982987
3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride
CID 141356128

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol (CID 116999259) is 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol is SCCCc1ccc2c(c1)NCCS2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol?
The InChIKey is UWVARAWBCWFUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c13-6-1-2-9-3-4-11-10(8-9)12-5-7-14-11/h3-4,8,12-13H,1-2,5-7H2.
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol?
3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol has a molecular weight of 225.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)propane-1-thiol is sourced from PubChem (CID 116999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).