1-methylcyclopropane-1-carbonyl isothiocyanate

C6H7NOS — CID 126981155

IUPAC1-methylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1(C(=O)N=C=S)CC1
InChIInChI=1S/C6H7NOS/c1-6(2-3-6)5(8)7-4-9/h2-3H2,1H3
InChIKeyVVWXXIDXSPTCBY-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.42
Rot. Bonds1

About 1-methylcyclopropane-1-carbonyl isothiocyanate

1-methylcyclopropane-1-carbonyl isothiocyanate (PubChem CID 126981155) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-methylcyclopropane-1-carbonyl isothiocyanate.

Molecular Properties

Compound Name1-methylcyclopropane-1-carbonyl isothiocyanate
PubChem CID126981155
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name1-methylcyclopropane-1-carbonyl isothiocyanate
SMILESCC1(C(=O)N=C=S)CC1
InChIInChI=1S/C6H7NOS/c1-6(2-3-6)5(8)7-4-9/h2-3H2,1H3
InChIKeyVVWXXIDXSPTCBY-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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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Related Compounds

Cyclopropanecarbonyl isothiocyanate
CID 16792372
Isovaleryl isothiocyanate
CID 43395585
2-Methylcyclopropane-1-carbonyl isothiocyanate
CID 16775158
2,2-Dimethylpropanecarbonylisothiocyanate
CID 16771489
2-Methylbutanoyl isothiocyanate
CID 43514652
2,2-Dimethylbutanoyl isothiocyanate
CID 62679779

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclopropane-1-carbonyl isothiocyanate?
The IUPAC name of 1-methylcyclopropane-1-carbonyl isothiocyanate (CID 126981155) is 1-methylcyclopropane-1-carbonyl isothiocyanate.
What is the SMILES notation for 1-methylcyclopropane-1-carbonyl isothiocyanate?
The canonical SMILES for 1-methylcyclopropane-1-carbonyl isothiocyanate is CC1(C(=O)N=C=S)CC1.
What is the InChIKey of 1-methylcyclopropane-1-carbonyl isothiocyanate?
The InChIKey is VVWXXIDXSPTCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c1-6(2-3-6)5(8)7-4-9/h2-3H2,1H3.
What are the key properties of 1-methylcyclopropane-1-carbonyl isothiocyanate?
1-methylcyclopropane-1-carbonyl isothiocyanate has a molecular weight of 141.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclopropane-1-carbonyl isothiocyanate is sourced from PubChem (CID 126981155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).