3-methylsulfonylpropyl thiocyanate

C5H9NO2S2 — CID 137495348

IUPAC3-methylsulfonylpropyl thiocyanate
SMILESCS(=O)(=O)CCCSC#N
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-9-5-6/h2-4H2,1H3
InChIKeyDCHNPJTYJPMVKZ-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.64
Rot. Bonds4

About 3-methylsulfonylpropyl thiocyanate

3-methylsulfonylpropyl thiocyanate (PubChem CID 137495348) has the molecular formula C5H9NO2S2 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-methylsulfonylpropyl thiocyanate.

Molecular Properties

Compound Name3-methylsulfonylpropyl thiocyanate
PubChem CID137495348
Molecular FormulaC5H9NO2S2
Molecular Weight179.27 g/mol
Exact Mass179.01
IUPAC Name3-methylsulfonylpropyl thiocyanate
SMILESCS(=O)(=O)CCCSC#N
InChIInChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-9-5-6/h2-4H2,1H3
InChIKeyDCHNPJTYJPMVKZ-UHFFFAOYSA-N
XLogP0.64
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonylethyl thiocyanate
CID 122693629
3-(3-methylsulfonylpropyldisulfanyl)propane-1-sulfonic acid
CID 59327826
3-methylsulfonylpropylcyanamide
CID 62482051
2-(2-methylsulfonylethylsulfanyl)acetonitrile
CID 63658665
1-methylsulfanyl-4-methylsulfonylbutane
CID 130737042
9-thiocyanatononyl acetate
CID 129069422
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
5-methylsulfonylpent-1-yne
CID 59842148
9-[methoxy(dimethyl)silyl]nonyl thiocyanate
CID 150333024
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
1-methylsulfonylnonane
CID 19089493
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl thiocyanate?
The IUPAC name of 3-methylsulfonylpropyl thiocyanate (CID 137495348) is 3-methylsulfonylpropyl thiocyanate.
What is the SMILES notation for 3-methylsulfonylpropyl thiocyanate?
The canonical SMILES for 3-methylsulfonylpropyl thiocyanate is CS(=O)(=O)CCCSC#N.
What is the InChIKey of 3-methylsulfonylpropyl thiocyanate?
The InChIKey is DCHNPJTYJPMVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S2/c1-10(7,8)4-2-3-9-5-6/h2-4H2,1H3.
What are the key properties of 3-methylsulfonylpropyl thiocyanate?
3-methylsulfonylpropyl thiocyanate has a molecular weight of 179.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl thiocyanate is sourced from PubChem (CID 137495348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).