cyclohexanecarbonyl isothiocyanate

C8H11NOS — CID 6993632

IUPACcyclohexanecarbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCCCC1
InChIInChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2
InChIKeyWSAOMDFBTKKMJA-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.20
Rot. Bonds1

About cyclohexanecarbonyl isothiocyanate

cyclohexanecarbonyl isothiocyanate (PubChem CID 6993632) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is cyclohexanecarbonyl isothiocyanate.

Molecular Properties

Compound Namecyclohexanecarbonyl isothiocyanate
PubChem CID6993632
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Namecyclohexanecarbonyl isothiocyanate
SMILESO=C(N=C=S)C1CCCCC1
InChIInChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2
InChIKeyWSAOMDFBTKKMJA-UHFFFAOYSA-N
XLogP2.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.20
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

CID 20096062
CID 20096062
CID 81932649
CID 81932649
CID 81932670
CID 81932670
CID 81932671
CID 81932671
CID 104622443
CID 104622443
CID 130487791
CID 130487791
CID 13542277
CID 13542277
CID 16772803
CID 16772803
CID 16775438
CID 16775438
CID 19774856
CID 19774856
CID 21889901
CID 21889901
CID 21890498
CID 21890498

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl isothiocyanate?
The IUPAC name of cyclohexanecarbonyl isothiocyanate (CID 6993632) is cyclohexanecarbonyl isothiocyanate.
What is the SMILES notation for cyclohexanecarbonyl isothiocyanate?
The canonical SMILES for cyclohexanecarbonyl isothiocyanate is O=C(N=C=S)C1CCCCC1.
What is the InChIKey of cyclohexanecarbonyl isothiocyanate?
The InChIKey is WSAOMDFBTKKMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2.
What are the key properties of cyclohexanecarbonyl isothiocyanate?
cyclohexanecarbonyl isothiocyanate has a molecular weight of 169.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl isothiocyanate is sourced from PubChem (CID 6993632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).