2-(2-methylbutyl)-1,3-dithiane

C9H18S2 — CID 19349487

IUPAC2-(2-methylbutyl)-1,3-dithiane
SMILESCCC(C)CC1SCCCS1
InChIInChI=1S/C9H18S2/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyTUHAOOQWRIOZMG-UHFFFAOYSA-N
MW190.38 g/mol
LogP3.62
Rot. Bonds3

About 2-(2-methylbutyl)-1,3-dithiane

2-(2-methylbutyl)-1,3-dithiane (PubChem CID 19349487) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 2-(2-methylbutyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-methylbutyl)-1,3-dithiane
PubChem CID19349487
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name2-(2-methylbutyl)-1,3-dithiane
SMILESCCC(C)CC1SCCCS1
InChIInChI=1S/C9H18S2/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3
InChIKeyTUHAOOQWRIOZMG-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)-1,3-dithiane?
The IUPAC name of 2-(2-methylbutyl)-1,3-dithiane (CID 19349487) is 2-(2-methylbutyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-methylbutyl)-1,3-dithiane?
The canonical SMILES for 2-(2-methylbutyl)-1,3-dithiane is CCC(C)CC1SCCCS1.
What is the InChIKey of 2-(2-methylbutyl)-1,3-dithiane?
The InChIKey is TUHAOOQWRIOZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-3-8(2)7-9-10-5-4-6-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)-1,3-dithiane?
2-(2-methylbutyl)-1,3-dithiane has a molecular weight of 190.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)-1,3-dithiane is sourced from PubChem (CID 19349487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).