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

Analyze 2-(2-methylbutyl)-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-methyloctyl]-1,3-dithiane
CID 11447987
2-(2-methylsulfanylpropyl)-1,3-dithiane
CID 91806567
2-[(2R)-2-methyl-3-phenylmethoxypropyl]-1,3-dithiane
CID 10517049
[2-(1,3-dithian-2-yl)-1-methoxyethoxy]-tri(propan-2-yl)silane
CID 11002625
2-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-1,3-dithiane
CID 10688546
azane;2-methylbutylcyclohexane
CID 143986613
3-methyl-1-(thian-2-yl)pentan-1-ol
CID 80621983
1-ethyl-2-(2-methylbutyl)cyclopentane
CID 144979095
1-(2-methylbutyl)-2-propylcyclobutane
CID 90731668
[4-(2-methylbutyl)cyclohexyl]methanamine
CID 130208059
2-nonyl-1,3-dithiane
CID 577314
2-(2-methylbutyl)oxirane
CID 534610

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).