2-methylcyclopropane-1-carbonyl isothiocyanate

C6H7NOS — CID 16775158

IUPAC2-methylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1CC1C(=O)N=C=S
InChIInChI=1S/C6H7NOS/c1-4-2-5(4)6(8)7-3-9/h4-5H,2H2,1H3
InChIKeyUGRFBEAGGCDSEJ-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.27
Rot. Bonds1

About 2-methylcyclopropane-1-carbonyl isothiocyanate

2-methylcyclopropane-1-carbonyl isothiocyanate (PubChem CID 16775158) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 2-methylcyclopropane-1-carbonyl isothiocyanate.

Molecular Properties

Compound Name2-methylcyclopropane-1-carbonyl isothiocyanate
PubChem CID16775158
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name2-methylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1CC1C(=O)N=C=S
InChIInChI=1S/C6H7NOS/c1-4-2-5(4)6(8)7-3-9/h4-5H,2H2,1H3
InChIKeyUGRFBEAGGCDSEJ-UHFFFAOYSA-N
XLogP1.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylcyclopropane-1-carbonyl isothiocyanate?
The IUPAC name of 2-methylcyclopropane-1-carbonyl isothiocyanate (CID 16775158) is 2-methylcyclopropane-1-carbonyl isothiocyanate.
What is the SMILES notation for 2-methylcyclopropane-1-carbonyl isothiocyanate?
The canonical SMILES for 2-methylcyclopropane-1-carbonyl isothiocyanate is CC1CC1C(=O)N=C=S.
What is the InChIKey of 2-methylcyclopropane-1-carbonyl isothiocyanate?
The InChIKey is UGRFBEAGGCDSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c1-4-2-5(4)6(8)7-3-9/h4-5H,2H2,1H3.
What are the key properties of 2-methylcyclopropane-1-carbonyl isothiocyanate?
2-methylcyclopropane-1-carbonyl isothiocyanate has a molecular weight of 141.19 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopropane-1-carbonyl isothiocyanate is sourced from PubChem (CID 16775158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).