4-methyltrithiane

C4H8S3 — CID 5319805

IUPAC4-methyltrithiane
SMILESCC1CCSSS1
InChIInChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3
InChIKeyMCDZFXUBXCHZCF-UHFFFAOYSA-N
MW152.31 g/mol
LogP2.81
Rot. Bonds

About 4-methyltrithiane

4-methyltrithiane (PubChem CID 5319805) has the molecular formula C4H8S3 and a molecular weight of 152.31 g/mol. Its IUPAC name is 4-methyltrithiane.

Molecular Properties

Compound Name4-methyltrithiane
PubChem CID5319805
Molecular FormulaC4H8S3
Molecular Weight152.31 g/mol
Exact Mass151.98
IUPAC Name4-methyltrithiane
SMILESCC1CCSSS1
InChIInChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3
InChIKeyMCDZFXUBXCHZCF-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.31
LogP ≤ 52.81
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

Dipropyl disulfide
CID 12377
Dipropyl trisulfide
CID 22383
Methyl propyl disulfide
CID 16592
Methyl propyl trisulfide
CID 5319765
Diisopropyl disulfide
CID 77932
Ethyl propyl disulfide
CID 35349
Butyl ethyl disulfide
CID 522111
Butyl methyl disulfide
CID 521941
Diisopropyl trisulfide
CID 80046
3,6-Dimethyl-1,2,4,5-tetrathiane
CID 526613
1-(Ethyltrisulfanyl)propane
CID 53425122
Isopropyl methyl disulfide
CID 123494

Frequently Asked Questions

What is the IUPAC name of 4-methyltrithiane?
The IUPAC name of 4-methyltrithiane (CID 5319805) is 4-methyltrithiane.
What is the SMILES notation for 4-methyltrithiane?
The canonical SMILES for 4-methyltrithiane is CC1CCSSS1.
What is the InChIKey of 4-methyltrithiane?
The InChIKey is MCDZFXUBXCHZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3.
What are the key properties of 4-methyltrithiane?
4-methyltrithiane has a molecular weight of 152.31 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyltrithiane is sourced from PubChem (CID 5319805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).