7-(chloromethyl)-3H-1,3-benzoxazole-2-thione

C8H6ClNOS — CID 131216690

IUPAC7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cccc(CCl)c2o1
InChIInChI=1S/C8H6ClNOS/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2,(H,10,12)
InChIKeyDAVCJTDDZANILT-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.23
Rot. Bonds1

About 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione

7-(chloromethyl)-3H-1,3-benzoxazole-2-thione (PubChem CID 131216690) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
PubChem CID131216690
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name7-(chloromethyl)-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cccc(CCl)c2o1
InChIInChI=1S/C8H6ClNOS/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2,(H,10,12)
InChIKeyDAVCJTDDZANILT-UHFFFAOYSA-N
XLogP3.23
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-3H-1,3-benzoxazole-7-sulfonyl chloride
CID 130882340
7-tert-butyl-3H-1,3-benzoxazole-2-thione
CID 22272594
2-bromo-1-(2-sulfanylidene-3H-1,3-benzoxazol-7-yl)ethanone
CID 130792934
6,7-dichloro-3H-1,3-benzoxazole-2-thione
CID 82231103
7-chloro-3H-1,3-benzothiazole-2-thione;7-chloro-3H-1,3-benzoxazole-2-thione
CID 174590266
7-fluoro-6-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
CID 150480269
4-(chloromethyl)-2-phenyl-1H-indole
CID 151772767
7-(chloromethyl)-1,3-benzoxazol-2-amine
CID 119016516
5-(chloromethyl)-4-phenyl-3H-1,3-oxazole-2-thione
CID 59755591
2-bromo-4-(chloromethyl)-1H-benzimidazole
CID 130968724
7-(3-aminopropyl)-3H-1,3-benzoxazol-2-one
CID 83878035
2,6-bis(chloromethyl)aniline
CID 23281525

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione (CID 131216690) is 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2cccc(CCl)c2o1.
What is the InChIKey of 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione?
The InChIKey is DAVCJTDDZANILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c9-4-5-2-1-3-6-7(5)11-8(12)10-6/h1-3H,4H2,(H,10,12).
What are the key properties of 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione?
7-(chloromethyl)-3H-1,3-benzoxazole-2-thione has a molecular weight of 199.66 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 131216690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).