3-methyldithiane

C5H10S2 — CID 18689494

IUPAC3-methyldithiane
SMILESCC1CCCSS1
InChIInChI=1S/C5H10S2/c1-5-3-2-4-6-7-5/h5H,2-4H2,1H3
InChIKeyZQQVXKCCYFLSQU-UHFFFAOYSA-N
MW134.27 g/mol
LogP2.55
Rot. Bonds

About 3-methyldithiane

3-methyldithiane (PubChem CID 18689494) has the molecular formula C5H10S2 and a molecular weight of 134.27 g/mol. Its IUPAC name is 3-methyldithiane.

Molecular Properties

Compound Name3-methyldithiane
PubChem CID18689494
Molecular FormulaC5H10S2
Molecular Weight134.27 g/mol
Exact Mass134.02
IUPAC Name3-methyldithiane
SMILESCC1CCCSS1
InChIInChI=1S/C5H10S2/c1-5-3-2-4-6-7-5/h5H,2-4H2,1H3
InChIKeyZQQVXKCCYFLSQU-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Amyl methyl disulfide
CID 522459
1-Pentanesulfenothioic acid
CID 21251947
1,2-Dithiane
CID 136335
1,2,4,5-Tetrathiane, 3,6-diethyl-
CID 12579750
5,5-Dimethyl-1,2,3,4-tetrathiane
CID 16664423
(Methyldisulfanyl)cyclohexane
CID 13627491
Ethyl dithiane
CID 18689492
4,4-Dimethyl-1,2,3-trithiane
CID 71329162
2-Methyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 23413551
4,6-Dimethyl-[1,2,3]trithiane
CID 550009
Methyl pentyl trisulfide
CID 91751019
3,6-Dimethyldithiane
CID 12272146

Frequently Asked Questions

What is the IUPAC name of 3-methyldithiane?
The IUPAC name of 3-methyldithiane (CID 18689494) is 3-methyldithiane.
What is the SMILES notation for 3-methyldithiane?
The canonical SMILES for 3-methyldithiane is CC1CCCSS1.
What is the InChIKey of 3-methyldithiane?
The InChIKey is ZQQVXKCCYFLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S2/c1-5-3-2-4-6-7-5/h5H,2-4H2,1H3.
What are the key properties of 3-methyldithiane?
3-methyldithiane has a molecular weight of 134.27 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldithiane is sourced from PubChem (CID 18689494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).