5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione

C8H6ClNOS — CID 22592161

IUPAC5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1c(Cl)ccc2oc(=S)[nH]c12
InChIInChI=1S/C8H6ClNOS/c1-4-5(9)2-3-6-7(4)10-8(12)11-6/h2-3H,1H3,(H,10,12)
InChIKeyHSAODPLFUNWVLK-UHFFFAOYSA-N
MW199.66 g/mol
LogP3.45
Rot. Bonds

About 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione

5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione (PubChem CID 22592161) has the molecular formula C8H6ClNOS and a molecular weight of 199.66 g/mol. Its IUPAC name is 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione
PubChem CID22592161
Molecular FormulaC8H6ClNOS
Molecular Weight199.66 g/mol
Exact Mass198.99
IUPAC Name5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione
SMILESCc1c(Cl)ccc2oc(=S)[nH]c12
InChIInChI=1S/C8H6ClNOS/c1-4-5(9)2-3-6-7(4)10-8(12)11-6/h2-3H,1H3,(H,10,12)
InChIKeyHSAODPLFUNWVLK-UHFFFAOYSA-N
XLogP3.45
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione (CID 22592161) is 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione is Cc1c(Cl)ccc2oc(=S)[nH]c12.
What is the InChIKey of 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is HSAODPLFUNWVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNOS/c1-4-5(9)2-3-6-7(4)10-8(12)11-6/h2-3H,1H3,(H,10,12).
What are the key properties of 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione?
5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 199.66 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 22592161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).