S-(2-hydroxyethyl) N-cyclohexylcarbamothioate

C9H17NO2S — CID 57300522

IUPACS-(2-hydroxyethyl) N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)SCCO
InChIInChI=1S/C9H17NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h8,11H,1-7H2,(H,10,12)
InChIKeyDAEJUXVTANZZKM-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.75
Rot. Bonds3

About S-(2-hydroxyethyl) N-cyclohexylcarbamothioate

S-(2-hydroxyethyl) N-cyclohexylcarbamothioate (PubChem CID 57300522) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-(2-hydroxyethyl) N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) N-cyclohexylcarbamothioate
PubChem CID57300522
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-(2-hydroxyethyl) N-cyclohexylcarbamothioate
SMILESO=C(NC1CCCCC1)SCCO
InChIInChI=1S/C9H17NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h8,11H,1-7H2,(H,10,12)
InChIKeyDAEJUXVTANZZKM-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethyl) N-cyclohexylcarbamothioate?
The IUPAC name of S-(2-hydroxyethyl) N-cyclohexylcarbamothioate (CID 57300522) is S-(2-hydroxyethyl) N-cyclohexylcarbamothioate.
What is the SMILES notation for S-(2-hydroxyethyl) N-cyclohexylcarbamothioate?
The canonical SMILES for S-(2-hydroxyethyl) N-cyclohexylcarbamothioate is O=C(NC1CCCCC1)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) N-cyclohexylcarbamothioate?
The InChIKey is DAEJUXVTANZZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h8,11H,1-7H2,(H,10,12).
What are the key properties of S-(2-hydroxyethyl) N-cyclohexylcarbamothioate?
S-(2-hydroxyethyl) N-cyclohexylcarbamothioate has a molecular weight of 203.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) N-cyclohexylcarbamothioate is sourced from PubChem (CID 57300522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).