(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane

C8H12INO2S2 — CID 10066127

IUPAC(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane
SMILESCS(=O)(=O)[C@@H]1CC[C@H](N=C=S)[C@@H](I)C1
InChIInChI=1S/C8H12INO2S2/c1-14(11,12)6-2-3-8(10-5-13)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyBESPGKVRBQJKJD-CSMHCCOUSA-N
MW345.23 g/mol
LogP1.86
Rot. Bonds2

About (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane

(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane (PubChem CID 10066127) has the molecular formula C8H12INO2S2 and a molecular weight of 345.23 g/mol. Its IUPAC name is (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane
PubChem CID10066127
Molecular FormulaC8H12INO2S2
Molecular Weight345.23 g/mol
Exact Mass344.94
IUPAC Name(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane
SMILESCS(=O)(=O)[C@@H]1CC[C@H](N=C=S)[C@@H](I)C1
InChIInChI=1S/C8H12INO2S2/c1-14(11,12)6-2-3-8(10-5-13)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyBESPGKVRBQJKJD-CSMHCCOUSA-N
XLogP1.86
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane?
The IUPAC name of (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane (CID 10066127) is (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane.
What is the SMILES notation for (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane?
The canonical SMILES for (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane is CS(=O)(=O)[C@@H]1CC[C@H](N=C=S)[C@@H](I)C1.
What is the InChIKey of (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane?
The InChIKey is BESPGKVRBQJKJD-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H12INO2S2/c1-14(11,12)6-2-3-8(10-5-13)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane?
(1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane has a molecular weight of 345.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-iodo-1-isothiocyanato-4-methylsulfonylcyclohexane is sourced from PubChem (CID 10066127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).