S-(2-hydroxyethyl) N-pentylcarbamothioate

C8H17NO2S — CID 90941646

IUPACS-(2-hydroxyethyl) N-pentylcarbamothioate
SMILESCCCCCNC(=O)SCCO
InChIInChI=1S/C8H17NO2S/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,2-7H2,1H3,(H,9,11)
InChIKeyYNIWFMBSHVXVEW-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.61
Rot. Bonds6

About S-(2-hydroxyethyl) N-pentylcarbamothioate

S-(2-hydroxyethyl) N-pentylcarbamothioate (PubChem CID 90941646) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is S-(2-hydroxyethyl) N-pentylcarbamothioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) N-pentylcarbamothioate
PubChem CID90941646
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameS-(2-hydroxyethyl) N-pentylcarbamothioate
SMILESCCCCCNC(=O)SCCO
InChIInChI=1S/C8H17NO2S/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,2-7H2,1H3,(H,9,11)
InChIKeyYNIWFMBSHVXVEW-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethyl) N-pentylcarbamothioate?
The IUPAC name of S-(2-hydroxyethyl) N-pentylcarbamothioate (CID 90941646) is S-(2-hydroxyethyl) N-pentylcarbamothioate.
What is the SMILES notation for S-(2-hydroxyethyl) N-pentylcarbamothioate?
The canonical SMILES for S-(2-hydroxyethyl) N-pentylcarbamothioate is CCCCCNC(=O)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) N-pentylcarbamothioate?
The InChIKey is YNIWFMBSHVXVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-4-5-9-8(11)12-7-6-10/h10H,2-7H2,1H3,(H,9,11).
What are the key properties of S-(2-hydroxyethyl) N-pentylcarbamothioate?
S-(2-hydroxyethyl) N-pentylcarbamothioate has a molecular weight of 191.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) N-pentylcarbamothioate is sourced from PubChem (CID 90941646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).