N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide

C11H21NO2S — CID 107300160

IUPACN-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
SMILESCC(O)CCCNC(=O)C1(C)CCCS1
InChIInChI=1S/C11H21NO2S/c1-9(13)5-3-7-12-10(14)11(2)6-4-8-15-11/h9,13H,3-8H2,1-2H3,(H,12,14)
InChIKeyRAUAKZLVYCOYPE-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.55
Rot. Bonds5

About N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide

N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide (PubChem CID 107300160) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
PubChem CID107300160
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
SMILESCC(O)CCCNC(=O)C1(C)CCCS1
InChIInChI=1S/C11H21NO2S/c1-9(13)5-3-7-12-10(14)11(2)6-4-8-15-11/h9,13H,3-8H2,1-2H3,(H,12,14)
InChIKeyRAUAKZLVYCOYPE-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide (CID 107300160) is N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide is CC(O)CCCNC(=O)C1(C)CCCS1.
What is the InChIKey of N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide?
The InChIKey is RAUAKZLVYCOYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(13)5-3-7-12-10(14)11(2)6-4-8-15-11/h9,13H,3-8H2,1-2H3,(H,12,14).
What are the key properties of N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide?
N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide has a molecular weight of 231.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 107300160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).