(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate

C11H21NOS2 — CID 71421725

IUPAC(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCC1O
InChIInChI=1S/C11H21NOS2/c1-3-12(4-2)11(14)15-10-8-6-5-7-9(10)13/h9-10,13H,3-8H2,1-2H3
InChIKeyPPRJKUWRIIWNLO-UHFFFAOYSA-N
MW247.43 g/mol
LogP2.65
Rot. Bonds3

About (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate

(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate (PubChem CID 71421725) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
PubChem CID71421725
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC1CCCCC1O
InChIInChI=1S/C11H21NOS2/c1-3-12(4-2)11(14)15-10-8-6-5-7-9(10)13/h9-10,13H,3-8H2,1-2H3
InChIKeyPPRJKUWRIIWNLO-UHFFFAOYSA-N
XLogP2.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate (CID 71421725) is (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC1CCCCC1O.
What is the InChIKey of (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate?
The InChIKey is PPRJKUWRIIWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-3-12(4-2)11(14)15-10-8-6-5-7-9(10)13/h9-10,13H,3-8H2,1-2H3.
What are the key properties of (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate?
(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate has a molecular weight of 247.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 71421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).