cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane

C8H13NO2S2 — CID 87482692

IUPACcis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
SMILESCS(=O)(=O)[C@H]1CCC[C@@H](N=C=S)C1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-3-7(5-8)9-6-12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyKOMRKPVTPAUUGO-SFYZADRCSA-N
MW219.33 g/mol
LogP1.45
Rot. Bonds2

About cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane

cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane (PubChem CID 87482692) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane.

Molecular Properties

Compound Namecis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
PubChem CID87482692
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Namecis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
SMILESCS(=O)(=O)[C@H]1CCC[C@@H](N=C=S)C1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-3-7(5-8)9-6-12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyKOMRKPVTPAUUGO-SFYZADRCSA-N
XLogP1.45
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane?
The IUPAC name of cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane (CID 87482692) is cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane.
What is the SMILES notation for cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane?
The canonical SMILES for cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane is CS(=O)(=O)[C@H]1CCC[C@@H](N=C=S)C1.
What is the InChIKey of cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane?
The InChIKey is KOMRKPVTPAUUGO-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-13(10,11)8-4-2-3-7(5-8)9-6-12/h7-8H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane?
cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane has a molecular weight of 219.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane is sourced from PubChem (CID 87482692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).