(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate

C9H13NO2S2 — CID 137495431

IUPAC(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate
SMILESCS(=O)(=O)C1CC2CC(SC#N)C1C2
InChIInChI=1S/C9H13NO2S2/c1-14(11,12)9-4-6-2-7(9)8(3-6)13-5-10/h6-9H,2-4H2,1H3
InChIKeyRCUWHKRRLUWKLI-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.41
Rot. Bonds2

About (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate

(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate (PubChem CID 137495431) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate.

Molecular Properties

Compound Name(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate
PubChem CID137495431
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate
SMILESCS(=O)(=O)C1CC2CC(SC#N)C1C2
InChIInChI=1S/C9H13NO2S2/c1-14(11,12)9-4-6-2-7(9)8(3-6)13-5-10/h6-9H,2-4H2,1H3
InChIKeyRCUWHKRRLUWKLI-UHFFFAOYSA-N
XLogP1.41
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The IUPAC name of (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate (CID 137495431) is (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate.
What is the SMILES notation for (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The canonical SMILES for (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate is CS(=O)(=O)C1CC2CC(SC#N)C1C2.
What is the InChIKey of (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The InChIKey is RCUWHKRRLUWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-14(11,12)9-4-6-2-7(9)8(3-6)13-5-10/h6-9H,2-4H2,1H3.
What are the key properties of (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate?
(6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate has a molecular weight of 231.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfonyl-2-bicyclo[2.2.1]heptanyl) thiocyanate is sourced from PubChem (CID 137495431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).