[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate

C9H15NO2S2 — CID 137495369

IUPAC[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate
SMILESCS(=O)(=O)[C@H]1CCC[C@H](CSC#N)C1
InChIInChI=1S/C9H15NO2S2/c1-14(11,12)9-4-2-3-8(5-9)6-13-7-10/h8-9H,2-6H2,1H3/t8-,9-/m0/s1
InChIKeyFJVDOYQUMUCGNT-IUCAKERBSA-N
MW233.36 g/mol
LogP1.80
Rot. Bonds3

About [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate

[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate (PubChem CID 137495369) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate.

Molecular Properties

Compound Name[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate
PubChem CID137495369
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate
SMILESCS(=O)(=O)[C@H]1CCC[C@H](CSC#N)C1
InChIInChI=1S/C9H15NO2S2/c1-14(11,12)9-4-2-3-8(5-9)6-13-7-10/h8-9H,2-6H2,1H3/t8-,9-/m0/s1
InChIKeyFJVDOYQUMUCGNT-IUCAKERBSA-N
XLogP1.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.80
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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Related Compounds

1-ethyl-4-methylsulfonylcycloheptane
CID 58832068
1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
CID 114277352
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
trans-(1S,3S)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997434
2-cycloheptyl-N-methyl-1-(3-methylsulfonylcyclohexyl)ethanamine
CID 105014178
3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
CID 114187660
3-[(3-methylsulfonylcyclohexyl)sulfonylmethyl]azetidine
CID 81197481
[2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethyl]hydrazine
CID 105324224
[2-methylsulfanyl-1-(3-methylsulfonylcyclohexyl)ethyl]hydrazine
CID 105213955
cyclooctyl-(3-methylsulfonylcyclohexyl)methanol
CID 80604080
cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
CID 87482692

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate?
The IUPAC name of [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate (CID 137495369) is [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate.
What is the SMILES notation for [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate?
The canonical SMILES for [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate is CS(=O)(=O)[C@H]1CCC[C@H](CSC#N)C1.
What is the InChIKey of [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate?
The InChIKey is FJVDOYQUMUCGNT-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-14(11,12)9-4-2-3-8(5-9)6-13-7-10/h8-9H,2-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate?
[(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate has a molecular weight of 233.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylsulfonylcyclohexyl]methyl thiocyanate is sourced from PubChem (CID 137495369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).