(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene

C11H17NS — CID 90670640

IUPAC(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene
SMILESCC1=CC[C@H](C(C)(C)N=C=S)CC1
InChIInChI=1S/C11H17NS/c1-9-4-6-10(7-5-9)11(2,3)12-8-13/h4,10H,5-7H2,1-3H3/t10-/m0/s1
InChIKeyPYTUZXYMIOQNAP-JTQLQIEISA-N
MW195.33 g/mol
LogP3.61
Rot. Bonds2

About (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene

(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene (PubChem CID 90670640) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene
PubChem CID90670640
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene
SMILESCC1=CC[C@H](C(C)(C)N=C=S)CC1
InChIInChI=1S/C11H17NS/c1-9-4-6-10(7-5-9)11(2,3)12-8-13/h4,10H,5-7H2,1-3H3/t10-/m0/s1
InChIKeyPYTUZXYMIOQNAP-JTQLQIEISA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene?
The IUPAC name of (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene (CID 90670640) is (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene.
What is the SMILES notation for (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene?
The canonical SMILES for (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene is CC1=CC[C@H](C(C)(C)N=C=S)CC1.
What is the InChIKey of (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene?
The InChIKey is PYTUZXYMIOQNAP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NS/c1-9-4-6-10(7-5-9)11(2,3)12-8-13/h4,10H,5-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene?
(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene has a molecular weight of 195.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 90670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).