4,4-dimethyltrithiolane

C4H8S3 — CID 16664240

IUPAC4,4-dimethyltrithiolane
SMILESCC1(C)CSSS1
InChIInChI=1S/C4H8S3/c1-4(2)3-5-7-6-4/h3H2,1-2H3
InChIKeyULEVNDQGMDVFAX-UHFFFAOYSA-N
MW152.31 g/mol
LogP2.81
Rot. Bonds

About 4,4-dimethyltrithiolane

4,4-dimethyltrithiolane (PubChem CID 16664240) has the molecular formula C4H8S3 and a molecular weight of 152.31 g/mol. Its IUPAC name is 4,4-dimethyltrithiolane.

Molecular Properties

Compound Name4,4-dimethyltrithiolane
PubChem CID16664240
Molecular FormulaC4H8S3
Molecular Weight152.31 g/mol
Exact Mass151.98
IUPAC Name4,4-dimethyltrithiolane
SMILESCC1(C)CSSS1
InChIInChI=1S/C4H8S3/c1-4(2)3-5-7-6-4/h3H2,1-2H3
InChIKeyULEVNDQGMDVFAX-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

3,3-Dimethyl-1,2-dithiolane
CID 6453614
Ethyl tert-butyl disulphide
CID 138136
Charatoxin
CID 156360
1,2-Dithiolane, 3-propyl-
CID 155530
2-tert-Butyl-[1,3,2]dithiaphospholane 2-sulfide
CID 15419605
1,2-Dithiolane, 4-methyl
CID 219461
3-Methyl-1,2-dithiolane
CID 525446
4-Propan-2-yldithiolane
CID 21639669
1,2-Dithiolane, 4,4-dimethyl-
CID 11105410
(3R)-3-propyldithiolane
CID 13039504
3-Ethyl-1,2-dithiolane
CID 18689485
(z)-3,4-Dimethyl-1,2-dithiacyclopentane
CID 53934799

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyltrithiolane?
The IUPAC name of 4,4-dimethyltrithiolane (CID 16664240) is 4,4-dimethyltrithiolane.
What is the SMILES notation for 4,4-dimethyltrithiolane?
The canonical SMILES for 4,4-dimethyltrithiolane is CC1(C)CSSS1.
What is the InChIKey of 4,4-dimethyltrithiolane?
The InChIKey is ULEVNDQGMDVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S3/c1-4(2)3-5-7-6-4/h3H2,1-2H3.
What are the key properties of 4,4-dimethyltrithiolane?
4,4-dimethyltrithiolane 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 4,4-dimethyltrithiolane is sourced from PubChem (CID 16664240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).