3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol

C10H7NS2 — CID 169486691

IUPAC3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1nc2ccccc2s1
InChIInChI=1S/C10H7NS2/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,12H,7H2
InChIKeyWLJSRQMQCCQTAF-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.58
Rot. Bonds

About 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol

3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol (PubChem CID 169486691) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol
PubChem CID169486691
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1nc2ccccc2s1
InChIInChI=1S/C10H7NS2/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,12H,7H2
InChIKeyWLJSRQMQCCQTAF-UHFFFAOYSA-N
XLogP2.58
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-methylbut-3-yn-1-amine
CID 170464451
5-(1,3-benzothiazol-2-yl)pent-4-yn-1-ol
CID 122241630
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
CID 56652511
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
2-ethyl-1,3-benzothiazole
CID 123878265
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(1,3-benzothiazol-2-yl)-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 61075092

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol (CID 169486691) is 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol is SCC#Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol?
The InChIKey is WLJSRQMQCCQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,12H,7H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol?
3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol has a molecular weight of 205.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).