2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane

C10H19ClS3 — CID 15916835

IUPAC2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane
SMILESCC1SC(C)SC(C)(CCCCCl)S1
InChIInChI=1S/C10H19ClS3/c1-8-12-9(2)14-10(3,13-8)6-4-5-7-11/h8-9H,4-7H2,1-3H3
InChIKeyLTBYUFIHTMAROP-UHFFFAOYSA-N
MW270.92 g/mol
LogP5.02
Rot. Bonds4

About 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane

2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane (PubChem CID 15916835) has the molecular formula C10H19ClS3 and a molecular weight of 270.92 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane
PubChem CID15916835
Molecular FormulaC10H19ClS3
Molecular Weight270.92 g/mol
Exact Mass270.03
IUPAC Name2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane
SMILESCC1SC(C)SC(C)(CCCCCl)S1
InChIInChI=1S/C10H19ClS3/c1-8-12-9(2)14-10(3,13-8)6-4-5-7-11/h8-9H,4-7H2,1-3H3
InChIKeyLTBYUFIHTMAROP-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.92
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11806771
Butyl-2-chloroethyl sulphide
CID 11300230
2-(3-Chloropropyl)-2-methyl-1,3-dithiane
CID 10443118
7-Chloro-1,1,1-tris(methylsulfanyl)heptane
CID 86174502
2-(5-Chloropentyl)-1,3-dithiane
CID 134895148
1,3-Dithione, 5-chloro-2-hexyl-
CID 3036570
[(4-Chlorobutyl)sulfanyl]cyclohexane
CID 253479
2-(1-Chlorohexyl)-1,3-dithiolane
CID 21762779
1-(4-Chlorobutylsulfanyl)hexane
CID 101691278
1-Chloro-2-propan-2-ylsulfanylcyclohexane
CID 13776889
1-Chloro-6-ethylsulfanylhexane
CID 13839984
2-(4-Chlorobutyl)-1,3-dithiane
CID 15263512

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane?
The IUPAC name of 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane (CID 15916835) is 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane.
What is the SMILES notation for 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane?
The canonical SMILES for 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane is CC1SC(C)SC(C)(CCCCCl)S1.
What is the InChIKey of 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane?
The InChIKey is LTBYUFIHTMAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClS3/c1-8-12-9(2)14-10(3,13-8)6-4-5-7-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane?
2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane has a molecular weight of 270.92 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane is sourced from PubChem (CID 15916835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).