6-chloro-3-prop-1-ynyl-1,2-benzothiazole

C10H6ClNS — CID 155424825

IUPAC6-chloro-3-prop-1-ynyl-1,2-benzothiazole
SMILESCC#Cc1nsc2cc(Cl)ccc12
InChIInChI=1S/C10H6ClNS/c1-2-3-9-8-5-4-7(11)6-10(8)13-12-9/h4-6H,1H3
InChIKeySGBDAXFEVIGNSG-UHFFFAOYSA-N
MW207.69 g/mol
LogP3.32
Rot. Bonds

About 6-chloro-3-prop-1-ynyl-1,2-benzothiazole

6-chloro-3-prop-1-ynyl-1,2-benzothiazole (PubChem CID 155424825) has the molecular formula C10H6ClNS and a molecular weight of 207.69 g/mol. Its IUPAC name is 6-chloro-3-prop-1-ynyl-1,2-benzothiazole.

Molecular Properties

Compound Name6-chloro-3-prop-1-ynyl-1,2-benzothiazole
PubChem CID155424825
Molecular FormulaC10H6ClNS
Molecular Weight207.69 g/mol
Exact Mass206.99
IUPAC Name6-chloro-3-prop-1-ynyl-1,2-benzothiazole
SMILESCC#Cc1nsc2cc(Cl)ccc12
InChIInChI=1S/C10H6ClNS/c1-2-3-9-8-5-4-7(11)6-10(8)13-12-9/h4-6H,1H3
InChIKeySGBDAXFEVIGNSG-UHFFFAOYSA-N
XLogP3.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-1,2-benzothiazole
CID 10560097
N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide
CID 119089088
6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
CID 14575069
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
6-chloro-3-(imidazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
CID 22165682
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
N-[1-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenyl-1-(3-prop-1-ynyl-1,2-benzothiazol-6-yl)pyrrolidin-3-yl]cyclopropyl]formamide
CID 170158537
3-(4-chlorophenyl)-1,2-benzothiazol-6-ol
CID 135847954
7-chloro-1,4-dihydro-[1]benzothiolo[2,3-b]pyrazine-2,3-dione
CID 19800077
3-chloro-5,6-difluoro-1,2-benzothiazole
CID 165472697
3,5-dichloro-2-methyl-1-benzothiophene
CID 59511137
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-prop-1-ynyl-1,2-benzothiazole?
The IUPAC name of 6-chloro-3-prop-1-ynyl-1,2-benzothiazole (CID 155424825) is 6-chloro-3-prop-1-ynyl-1,2-benzothiazole.
What is the SMILES notation for 6-chloro-3-prop-1-ynyl-1,2-benzothiazole?
The canonical SMILES for 6-chloro-3-prop-1-ynyl-1,2-benzothiazole is CC#Cc1nsc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-prop-1-ynyl-1,2-benzothiazole?
The InChIKey is SGBDAXFEVIGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS/c1-2-3-9-8-5-4-7(11)6-10(8)13-12-9/h4-6H,1H3.
What are the key properties of 6-chloro-3-prop-1-ynyl-1,2-benzothiazole?
6-chloro-3-prop-1-ynyl-1,2-benzothiazole has a molecular weight of 207.69 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-prop-1-ynyl-1,2-benzothiazole is sourced from PubChem (CID 155424825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).