N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide

C13H27NOS3 — CID 163827421

IUPACN-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
SMILESCC(=O)NCC(CCCS)(CCCS)CCCS
InChIInChI=1S/C13H27NOS3/c1-12(15)14-11-13(5-2-8-16,6-3-9-17)7-4-10-18/h16-18H,2-11H2,1H3,(H,14,15)
InChIKeyOARUNRXQTSMKEY-UHFFFAOYSA-N
MW309.57 g/mol
LogP3.24
Rot. Bonds11

About N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide

N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide (PubChem CID 163827421) has the molecular formula C13H27NOS3 and a molecular weight of 309.57 g/mol. Its IUPAC name is N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide.

Molecular Properties

Compound NameN-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
PubChem CID163827421
Molecular FormulaC13H27NOS3
Molecular Weight309.57 g/mol
Exact Mass309.13
IUPAC NameN-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
SMILESCC(=O)NCC(CCCS)(CCCS)CCCS
InChIInChI=1S/C13H27NOS3/c1-12(15)14-11-13(5-2-8-16,6-3-9-17)7-4-10-18/h16-18H,2-11H2,1H3,(H,14,15)
InChIKeyOARUNRXQTSMKEY-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?
The IUPAC name of N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide (CID 163827421) is N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide.
What is the SMILES notation for N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?
The canonical SMILES for N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide is CC(=O)NCC(CCCS)(CCCS)CCCS.
What is the InChIKey of N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?
The InChIKey is OARUNRXQTSMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS3/c1-12(15)14-11-13(5-2-8-16,6-3-9-17)7-4-10-18/h16-18H,2-11H2,1H3,(H,14,15).
What are the key properties of N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide?
N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide has a molecular weight of 309.57 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide is sourced from PubChem (CID 163827421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).