3-cyclohexylpropanoyl isothiocyanate

C10H15NOS — CID 16775651

IUPAC3-cyclohexylpropanoyl isothiocyanate
SMILESO=C(CCC1CCCCC1)N=C=S
InChIInChI=1S/C10H15NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h9H,1-7H2
InChIKeyXMBDIGABYZBNFY-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.98
Rot. Bonds3

About 3-cyclohexylpropanoyl isothiocyanate

3-cyclohexylpropanoyl isothiocyanate (PubChem CID 16775651) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-cyclohexylpropanoyl isothiocyanate.

Molecular Properties

Compound Name3-cyclohexylpropanoyl isothiocyanate
PubChem CID16775651
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-cyclohexylpropanoyl isothiocyanate
SMILESO=C(CCC1CCCCC1)N=C=S
InChIInChI=1S/C10H15NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h9H,1-7H2
InChIKeyXMBDIGABYZBNFY-UHFFFAOYSA-N
XLogP2.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.98
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 3-cyclohexylpropanoyl isothiocyanate?
The IUPAC name of 3-cyclohexylpropanoyl isothiocyanate (CID 16775651) is 3-cyclohexylpropanoyl isothiocyanate.
What is the SMILES notation for 3-cyclohexylpropanoyl isothiocyanate?
The canonical SMILES for 3-cyclohexylpropanoyl isothiocyanate is O=C(CCC1CCCCC1)N=C=S.
What is the InChIKey of 3-cyclohexylpropanoyl isothiocyanate?
The InChIKey is XMBDIGABYZBNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h9H,1-7H2.
What are the key properties of 3-cyclohexylpropanoyl isothiocyanate?
3-cyclohexylpropanoyl isothiocyanate has a molecular weight of 197.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropanoyl isothiocyanate is sourced from PubChem (CID 16775651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).