O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate

C11H21NOS — CID 130018051

IUPACO-(2,2,6,6-tetramethylcyclohexyl) carbamothioate
SMILESCC1(C)CCCC(C)(C)C1OC(N)=S
InChIInChI=1S/C11H21NOS/c1-10(2)6-5-7-11(3,4)8(10)13-9(12)14/h8H,5-7H2,1-4H3,(H2,12,14)
InChIKeyQUVHGUQLFAJTNQ-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.85
Rot. Bonds1

About O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate

O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate (PubChem CID 130018051) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate.

Molecular Properties

Compound NameO-(2,2,6,6-tetramethylcyclohexyl) carbamothioate
PubChem CID130018051
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC NameO-(2,2,6,6-tetramethylcyclohexyl) carbamothioate
SMILESCC1(C)CCCC(C)(C)C1OC(N)=S
InChIInChI=1S/C11H21NOS/c1-10(2)6-5-7-11(3,4)8(10)13-9(12)14/h8H,5-7H2,1-4H3,(H2,12,14)
InChIKeyQUVHGUQLFAJTNQ-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate?
The IUPAC name of O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate (CID 130018051) is O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate.
What is the SMILES notation for O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate?
The canonical SMILES for O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate is CC1(C)CCCC(C)(C)C1OC(N)=S.
What is the InChIKey of O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate?
The InChIKey is QUVHGUQLFAJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-10(2)6-5-7-11(3,4)8(10)13-9(12)14/h8H,5-7H2,1-4H3,(H2,12,14).
What are the key properties of O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate?
O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate has a molecular weight of 215.36 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate is sourced from PubChem (CID 130018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).