3-methyl-5-propan-2-yl-1,2,4-trithiolane

C6H12S3 — CID 529051

IUPAC3-methyl-5-propan-2-yl-1,2,4-trithiolane
SMILESCC1SSC(C(C)C)S1
InChIInChI=1S/C6H12S3/c1-4(2)6-7-5(3)8-9-6/h4-6H,1-3H3
InChIKeyCUDHDMODFNKPPK-UHFFFAOYSA-N
MW180.36 g/mol
LogP3.44
Rot. Bonds1

About 3-methyl-5-propan-2-yl-1,2,4-trithiolane

3-methyl-5-propan-2-yl-1,2,4-trithiolane (PubChem CID 529051) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-1,2,4-trithiolane.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-1,2,4-trithiolane
PubChem CID529051
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Name3-methyl-5-propan-2-yl-1,2,4-trithiolane
SMILESCC1SSC(C(C)C)S1
InChIInChI=1S/C6H12S3/c1-4(2)6-7-5(3)8-9-6/h4-6H,1-3H3
InChIKeyCUDHDMODFNKPPK-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 53.44
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

2-methyl-4,6-di(propan-2-yl)-1,3,5-dithiazinane
CID 150621037
3,5-di(propan-2-yl)-1,2,4-trithiolane;2-methyl-3-(2-methylprop-2-enylsulfanyl)prop-1-ene;2-methylthiirane;S-propyl octanethioate
CID 159611008
3-propan-2-yl-1,2,4-trithiolane
CID 45096303
3-propan-2-yl-6-propan-2-ylidene-1,2,4,5-tetrathiane
CID 131858780
(2S)-2-methyl-4-propan-2-ylthietane
CID 118612994
2-methyl-4-propan-2-ylthietane
CID 118613227
(2R)-2-methyl-3-propan-2-ylthietane
CID 118612980
1,5-dimethyl-3-[5-(3-methyl-2-propan-2-ylcyclohexyl)pentyl]-2-propan-2-ylcyclohexane
CID 91227488
6-tert-butyl-3-methyl-1,2,4,5-trithiazinane
CID 139378377
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646
(2S,5S)-4,5-dimethyl-2-propan-2-yl-2,5-dihydro-1,3-thiazole
CID 86312344
(2R)-1,2,3-trimethylaziridine
CID 154470039

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-1,2,4-trithiolane?
The IUPAC name of 3-methyl-5-propan-2-yl-1,2,4-trithiolane (CID 529051) is 3-methyl-5-propan-2-yl-1,2,4-trithiolane.
What is the SMILES notation for 3-methyl-5-propan-2-yl-1,2,4-trithiolane?
The canonical SMILES for 3-methyl-5-propan-2-yl-1,2,4-trithiolane is CC1SSC(C(C)C)S1.
What is the InChIKey of 3-methyl-5-propan-2-yl-1,2,4-trithiolane?
The InChIKey is CUDHDMODFNKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c1-4(2)6-7-5(3)8-9-6/h4-6H,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-1,2,4-trithiolane?
3-methyl-5-propan-2-yl-1,2,4-trithiolane has a molecular weight of 180.36 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-1,2,4-trithiolane is sourced from PubChem (CID 529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).