2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine

C14H27NS3 — CID 3074289

IUPAC2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine
SMILESCCCCCC1(CCC2(C)SCCS2)NCCS1
InChIInChI=1S/C14H27NS3/c1-3-4-5-6-14(15-9-10-18-14)8-7-13(2)16-11-12-17-13/h15H,3-12H2,1-2H3
InChIKeyDPHNRQUPJZCDAF-UHFFFAOYSA-N
MW305.58 g/mol
LogP4.58
Rot. Bonds7

About 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine

2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine (PubChem CID 3074289) has the molecular formula C14H27NS3 and a molecular weight of 305.58 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine
PubChem CID3074289
Molecular FormulaC14H27NS3
Molecular Weight305.58 g/mol
Exact Mass305.13
IUPAC Name2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine
SMILESCCCCCC1(CCC2(C)SCCS2)NCCS1
InChIInChI=1S/C14H27NS3/c1-3-4-5-6-14(15-9-10-18-14)8-7-13(2)16-11-12-17-13/h15H,3-12H2,1-2H3
InChIKeyDPHNRQUPJZCDAF-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine?
The IUPAC name of 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine (CID 3074289) is 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine?
The canonical SMILES for 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine is CCCCCC1(CCC2(C)SCCS2)NCCS1.
What is the InChIKey of 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine?
The InChIKey is DPHNRQUPJZCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS3/c1-3-4-5-6-14(15-9-10-18-14)8-7-13(2)16-11-12-17-13/h15H,3-12H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine?
2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine has a molecular weight of 305.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-pentyl-1,3-thiazolidine is sourced from PubChem (CID 3074289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).