sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

C12H20N2O3S — CID 129206540

IUPACsulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N=C=O)CC(C)(CNC(=O)OS)C1
InChIInChI=1S/C12H20N2O3S/c1-11(2)4-9(14-8-15)5-12(3,6-11)7-13-10(16)17-18/h9,18H,4-7H2,1-3H3,(H,13,16)
InChIKeyLGNLISSJISKVCU-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.48
Rot. Bonds3

About sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 129206540) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Namesulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID129206540
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Namesulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCC1(C)CC(N=C=O)CC(C)(CNC(=O)OS)C1
InChIInChI=1S/C12H20N2O3S/c1-11(2)4-9(14-8-15)5-12(3,6-11)7-13-10(16)17-18/h9,18H,4-7H2,1-3H3,(H,13,16)
InChIKeyLGNLISSJISKVCU-UHFFFAOYSA-N
XLogP2.48
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 129206540) is sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is CC1(C)CC(N=C=O)CC(C)(CNC(=O)OS)C1.
What is the InChIKey of sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is LGNLISSJISKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-11(2)4-9(14-8-15)5-12(3,6-11)7-13-10(16)17-18/h9,18H,4-7H2,1-3H3,(H,13,16).
What are the key properties of sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 272.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 129206540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).