6-chloro-3H-2,1-benzoxathiole

C7H5ClOS — CID 129304896

IUPAC6-chloro-3H-2,1-benzoxathiole
SMILESClc1ccc2c(c1)SOC2
InChIInChI=1S/C7H5ClOS/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2
InChIKeyUZXZYQDUFHHRTE-UHFFFAOYSA-N
MW172.64 g/mol
LogP2.88
Rot. Bonds

About 6-chloro-3H-2,1-benzoxathiole

6-chloro-3H-2,1-benzoxathiole (PubChem CID 129304896) has the molecular formula C7H5ClOS and a molecular weight of 172.64 g/mol. Its IUPAC name is 6-chloro-3H-2,1-benzoxathiole.

Molecular Properties

Compound Name6-chloro-3H-2,1-benzoxathiole
PubChem CID129304896
Molecular FormulaC7H5ClOS
Molecular Weight172.64 g/mol
Exact Mass171.97
IUPAC Name6-chloro-3H-2,1-benzoxathiole
SMILESClc1ccc2c(c1)SOC2
InChIInChI=1S/C7H5ClOS/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2
InChIKeyUZXZYQDUFHHRTE-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3H-1,2-benzodioxole
CID 87998289
7-chloro-2-methyl-4H-thiochromene
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CID 3713861
azane;3-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene
CID 66993056
2,3,7-trichlorothianthrene
CID 102325035
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
7-chloro-4H-1,3-benzodioxin-2-one
CID 84769510
6-chloro-2-methylsulfonyl-2,3-dihydro-1-benzothiophene
CID 89134096
6,13-dichlorotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 141080576
2-(8-chloro-4H-thieno[3,2-c]chromen-2-yl)ethanamine
CID 170868982
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
1-[(6-chloro-2,3-dihydro-1-benzothiophen-2-yl)methyl]imidazole
CID 54123992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-2,1-benzoxathiole?
The IUPAC name of 6-chloro-3H-2,1-benzoxathiole (CID 129304896) is 6-chloro-3H-2,1-benzoxathiole.
What is the SMILES notation for 6-chloro-3H-2,1-benzoxathiole?
The canonical SMILES for 6-chloro-3H-2,1-benzoxathiole is Clc1ccc2c(c1)SOC2.
What is the InChIKey of 6-chloro-3H-2,1-benzoxathiole?
The InChIKey is UZXZYQDUFHHRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClOS/c8-6-2-1-5-4-9-10-7(5)3-6/h1-3H,4H2.
What are the key properties of 6-chloro-3H-2,1-benzoxathiole?
6-chloro-3H-2,1-benzoxathiole has a molecular weight of 172.64 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-2,1-benzoxathiole is sourced from PubChem (CID 129304896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).