4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane

C13H27NS2 — CID 528748

IUPAC4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane
SMILESCCCCCC1NC(CCCC)SC(C)S1
InChIInChI=1S/C13H27NS2/c1-4-6-8-10-13-14-12(9-7-5-2)15-11(3)16-13/h11-14H,4-10H2,1-3H3
InChIKeyYSHOAYUYWBSGHO-UHFFFAOYSA-N
MW261.50 g/mol
LogP4.82
Rot. Bonds7

About 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane

4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane (PubChem CID 528748) has the molecular formula C13H27NS2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane.

Molecular Properties

Compound Name4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane
PubChem CID528748
Molecular FormulaC13H27NS2
Molecular Weight261.50 g/mol
Exact Mass261.16
IUPAC Name4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane
SMILESCCCCCC1NC(CCCC)SC(C)S1
InChIInChI=1S/C13H27NS2/c1-4-6-8-10-13-14-12(9-7-5-2)15-11(3)16-13/h11-14H,4-10H2,1-3H3
InChIKeyYSHOAYUYWBSGHO-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-pentyl-1,3-thiazolidine
CID 66219394
2-hexyl-4-methyl-1,3-thiazinane
CID 66232199
2,4,6-tributyl-1,3,5-triazinane
CID 12508643
2,3,5,6-tetrabutyl-1,4-dithiane
CID 20721731
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
CID 58612647
CID 58612647
1,2-dimethyl-3-pentylcyclopropane
CID 524654
(2S,6R)-2-butyl-6-hexylpiperidine
CID 139750067
2-heptyl-4,4-dimethyl-1,3-thiazolidine
CID 66229686
(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane?
The IUPAC name of 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane (CID 528748) is 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane.
What is the SMILES notation for 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane?
The canonical SMILES for 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane is CCCCCC1NC(CCCC)SC(C)S1.
What is the InChIKey of 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane?
The InChIKey is YSHOAYUYWBSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS2/c1-4-6-8-10-13-14-12(9-7-5-2)15-11(3)16-13/h11-14H,4-10H2,1-3H3.
What are the key properties of 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane?
4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane has a molecular weight of 261.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane is sourced from PubChem (CID 528748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).