cyclopropane;isothiocyanic acid

C4H7NS — CID 160696657

IUPACcyclopropane;isothiocyanic acid
SMILESC1CC1.N=C=S
InChIInChI=1S/C3H6.CHNS/c1-2-3-1;2-1-3/h1-3H2;2H
InChIKeyRQBVSXHRYYXRGN-UHFFFAOYSA-N
MW101.17 g/mol
LogP1.84
Rot. Bonds

About cyclopropane;isothiocyanic acid

cyclopropane;isothiocyanic acid (PubChem CID 160696657) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is cyclopropane;isothiocyanic acid.

Molecular Properties

Compound Namecyclopropane;isothiocyanic acid
PubChem CID160696657
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Namecyclopropane;isothiocyanic acid
SMILESC1CC1.N=C=S
InChIInChI=1S/C3H6.CHNS/c1-2-3-1;2-1-3/h1-3H2;2H
InChIKeyRQBVSXHRYYXRGN-UHFFFAOYSA-N
XLogP1.84
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 cyclopropane;isothiocyanic acid?
The IUPAC name of cyclopropane;isothiocyanic acid (CID 160696657) is cyclopropane;isothiocyanic acid.
What is the SMILES notation for cyclopropane;isothiocyanic acid?
The canonical SMILES for cyclopropane;isothiocyanic acid is C1CC1.N=C=S.
What is the InChIKey of cyclopropane;isothiocyanic acid?
The InChIKey is RQBVSXHRYYXRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.CHNS/c1-2-3-1;2-1-3/h1-3H2;2H.
What are the key properties of cyclopropane;isothiocyanic acid?
cyclopropane;isothiocyanic acid has a molecular weight of 101.17 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;isothiocyanic acid is sourced from PubChem (CID 160696657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).