5-isothiocyanato-2-methyl-1-benzofuran

C10H7NOS — CID 12047819

IUPAC5-isothiocyanato-2-methyl-1-benzofuran
SMILESCc1cc2cc(N=C=S)ccc2o1
InChIInChI=1S/C10H7NOS/c1-7-4-8-5-9(11-6-13)2-3-10(8)12-7/h2-5H,1H3
InChIKeyUDTDIXPCWZRPRN-UHFFFAOYSA-N
MW189.24 g/mol
LogP3.48
Rot. Bonds1

About 5-isothiocyanato-2-methyl-1-benzofuran

5-isothiocyanato-2-methyl-1-benzofuran (PubChem CID 12047819) has the molecular formula C10H7NOS and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-isothiocyanato-2-methyl-1-benzofuran.

Molecular Properties

Compound Name5-isothiocyanato-2-methyl-1-benzofuran
PubChem CID12047819
Molecular FormulaC10H7NOS
Molecular Weight189.24 g/mol
Exact Mass189.02
IUPAC Name5-isothiocyanato-2-methyl-1-benzofuran
SMILESCc1cc2cc(N=C=S)ccc2o1
InChIInChI=1S/C10H7NOS/c1-7-4-8-5-9(11-6-13)2-3-10(8)12-7/h2-5H,1H3
InChIKeyUDTDIXPCWZRPRN-UHFFFAOYSA-N
XLogP3.48
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-methyl-1-benzofuran?
The IUPAC name of 5-isothiocyanato-2-methyl-1-benzofuran (CID 12047819) is 5-isothiocyanato-2-methyl-1-benzofuran.
What is the SMILES notation for 5-isothiocyanato-2-methyl-1-benzofuran?
The canonical SMILES for 5-isothiocyanato-2-methyl-1-benzofuran is Cc1cc2cc(N=C=S)ccc2o1.
What is the InChIKey of 5-isothiocyanato-2-methyl-1-benzofuran?
The InChIKey is UDTDIXPCWZRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS/c1-7-4-8-5-9(11-6-13)2-3-10(8)12-7/h2-5H,1H3.
What are the key properties of 5-isothiocyanato-2-methyl-1-benzofuran?
5-isothiocyanato-2-methyl-1-benzofuran has a molecular weight of 189.24 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-methyl-1-benzofuran is sourced from PubChem (CID 12047819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).