2,4,6-tris(3-methylbutyl)-1,3,5-trithiane

C18H36S3 — CID 11198864

IUPAC2,4,6-tris(3-methylbutyl)-1,3,5-trithiane
SMILESCC(C)CCC1SC(CCC(C)C)SC(CCC(C)C)S1
InChIInChI=1S/C18H36S3/c1-13(2)7-10-16-19-17(11-8-14(3)4)21-18(20-16)12-9-15(5)6/h13-18H,7-12H2,1-6H3
InChIKeyNTXLGTSNINCLPB-UHFFFAOYSA-N
MW348.69 g/mol
LogP7.49
Rot. Bonds9

About 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane

2,4,6-tris(3-methylbutyl)-1,3,5-trithiane (PubChem CID 11198864) has the molecular formula C18H36S3 and a molecular weight of 348.69 g/mol. Its IUPAC name is 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane.

Molecular Properties

Compound Name2,4,6-tris(3-methylbutyl)-1,3,5-trithiane
PubChem CID11198864
Molecular FormulaC18H36S3
Molecular Weight348.69 g/mol
Exact Mass348.20
IUPAC Name2,4,6-tris(3-methylbutyl)-1,3,5-trithiane
SMILESCC(C)CCC1SC(CCC(C)C)SC(CCC(C)C)S1
InChIInChI=1S/C18H36S3/c1-13(2)7-10-16-19-17(11-8-14(3)4)21-18(20-16)12-9-15(5)6/h13-18H,7-12H2,1-6H3
InChIKeyNTXLGTSNINCLPB-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.69
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane?
The IUPAC name of 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane (CID 11198864) is 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane.
What is the SMILES notation for 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane?
The canonical SMILES for 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane is CC(C)CCC1SC(CCC(C)C)SC(CCC(C)C)S1.
What is the InChIKey of 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane?
The InChIKey is NTXLGTSNINCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36S3/c1-13(2)7-10-16-19-17(11-8-14(3)4)21-18(20-16)12-9-15(5)6/h13-18H,7-12H2,1-6H3.
What are the key properties of 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane?
2,4,6-tris(3-methylbutyl)-1,3,5-trithiane has a molecular weight of 348.69 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3-methylbutyl)-1,3,5-trithiane is sourced from PubChem (CID 11198864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).