4,4-dimethyltrithiane

C5H10S3 — CID 71329162

IUPAC4,4-dimethyltrithiane
SMILESCC1(C)CCSSS1
InChIInChI=1S/C5H10S3/c1-5(2)3-4-6-8-7-5/h3-4H2,1-2H3
InChIKeyVMAUPTLMACEQTI-UHFFFAOYSA-N
MW166.34 g/mol
LogP3.20
Rot. Bonds

About 4,4-dimethyltrithiane

4,4-dimethyltrithiane (PubChem CID 71329162) has the molecular formula C5H10S3 and a molecular weight of 166.34 g/mol. Its IUPAC name is 4,4-dimethyltrithiane.

Molecular Properties

Compound Name4,4-dimethyltrithiane
PubChem CID71329162
Molecular FormulaC5H10S3
Molecular Weight166.34 g/mol
Exact Mass165.99
IUPAC Name4,4-dimethyltrithiane
SMILESCC1(C)CCSSS1
InChIInChI=1S/C5H10S3/c1-5(2)3-4-6-8-7-5/h3-4H2,1-2H3
InChIKeyVMAUPTLMACEQTI-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl isopentyl disulfide
CID 534377
1,2,4,5-Tetrathiane, 3,6-diethyl-
CID 12579750
5,5-Dimethyl-1,2,3,4-tetrathiane
CID 16664423
Methyl 2-methylbutyl disulfide
CID 91748565
Methyl dithiane
CID 18689494
2-(Ethyldisulfanyl)-2-methyl-butane
CID 480045
3-Methyl-1,3-butanedithiol
CID 18670062
3-Methyl-6-(2-methylpropyl)-1,2,4,5-tetrathiane
CID 21773710
(2-Methylpropyl)pentathiane
CID 21773723
4,6-Dimethyl-[1,2,3]trithiane
CID 550009
2,3-Dimethyl-4,5-dithiahexane
CID 525362
2-Ethylsulfanyl-1,3,2-dithiaphosphinane
CID 23418549

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyltrithiane?
The IUPAC name of 4,4-dimethyltrithiane (CID 71329162) is 4,4-dimethyltrithiane.
What is the SMILES notation for 4,4-dimethyltrithiane?
The canonical SMILES for 4,4-dimethyltrithiane is CC1(C)CCSSS1.
What is the InChIKey of 4,4-dimethyltrithiane?
The InChIKey is VMAUPTLMACEQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S3/c1-5(2)3-4-6-8-7-5/h3-4H2,1-2H3.
What are the key properties of 4,4-dimethyltrithiane?
4,4-dimethyltrithiane has a molecular weight of 166.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyltrithiane is sourced from PubChem (CID 71329162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).