1-isothiocyanato-1,3,3,5-tetramethylcyclohexane

C11H19NS — CID 141410211

IUPAC1-isothiocyanato-1,3,3,5-tetramethylcyclohexane
SMILESCC1CC(C)(C)CC(C)(N=C=S)C1
InChIInChI=1S/C11H19NS/c1-9-5-10(2,3)7-11(4,6-9)12-8-13/h9H,5-7H2,1-4H3
InChIKeyPEXJQABCZQDCAR-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.69
Rot. Bonds1

About 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane

1-isothiocyanato-1,3,3,5-tetramethylcyclohexane (PubChem CID 141410211) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane.

Molecular Properties

Compound Name1-isothiocyanato-1,3,3,5-tetramethylcyclohexane
PubChem CID141410211
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-isothiocyanato-1,3,3,5-tetramethylcyclohexane
SMILESCC1CC(C)(C)CC(C)(N=C=S)C1
InChIInChI=1S/C11H19NS/c1-9-5-10(2,3)7-11(4,6-9)12-8-13/h9H,5-7H2,1-4H3
InChIKeyPEXJQABCZQDCAR-UHFFFAOYSA-N
XLogP3.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-trimethylcyclobutane
CID 12656861
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
2,2,4,4,8,10,10-heptamethylspiro[5.5]undecane
CID 59482332
(5R)-1,1-difluoro-3,3,5-trimethylcyclohexane
CID 124582887
fluoromethane;1,3,3,5-tetramethylcyclohexan-1-ol
CID 142032504
1,1,3,5-tetramethyl-3-prop-2-enylcyclohexane
CID 149337768
trans-(3R,5S)-1,1,3,5-tetramethyl-3-propan-2-ylcyclohexane
CID 59970292
1,2,2,4,6,6-hexamethylpiperidine;1,1,3,3,5-pentamethylcyclohexane
CID 159311627
(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
CID 98044283
8,10,10-trimethyl-1-oxa-4-azaspiro[5.5]undecane
CID 65122711
1-ethyl-1,3,3,5-tetramethylcyclohexane;methane
CID 144643068
1-ethenyl-1,3,3,5-tetramethylcyclohexane
CID 20692079

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane?
The IUPAC name of 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane (CID 141410211) is 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane.
What is the SMILES notation for 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane?
The canonical SMILES for 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane is CC1CC(C)(C)CC(C)(N=C=S)C1.
What is the InChIKey of 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane?
The InChIKey is PEXJQABCZQDCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-9-5-10(2,3)7-11(4,6-9)12-8-13/h9H,5-7H2,1-4H3.
What are the key properties of 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane?
1-isothiocyanato-1,3,3,5-tetramethylcyclohexane has a molecular weight of 197.35 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-1,3,3,5-tetramethylcyclohexane is sourced from PubChem (CID 141410211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).