4-methyl-2-pentyl-1,3-dithiolane

C9H18S2 — CID 87588710

IUPAC4-methyl-2-pentyl-1,3-dithiolane
SMILESCCCCCC1SCC(C)S1
InChIInChI=1S/C9H18S2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChIKeyCJLOCEFEYRKLCK-UHFFFAOYSA-N
MW190.38 g/mol
LogP3.76
Rot. Bonds4

About 4-methyl-2-pentyl-1,3-dithiolane

4-methyl-2-pentyl-1,3-dithiolane (PubChem CID 87588710) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 4-methyl-2-pentyl-1,3-dithiolane.

Molecular Properties

Compound Name4-methyl-2-pentyl-1,3-dithiolane
PubChem CID87588710
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name4-methyl-2-pentyl-1,3-dithiolane
SMILESCCCCCC1SCC(C)S1
InChIInChI=1S/C9H18S2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChIKeyCJLOCEFEYRKLCK-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-hexyl-1,3-dithiane
CID 3036570
2-tetradecyl-1,3,5-trithiane
CID 154127290
2-nonyl-1,3-dithiane
CID 577314
1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
CID 88602089
4-methyl-2-pentyl-1,3-thiazolidine
CID 66219394
4-pentyl-1,3-dithiolane
CID 174302072
3-methyl-5-pentyldithiolane
CID 163183959
[(2R,4R)-2-propyl-1,3-dithiolan-4-yl]methanol
CID 71410701
3-ethyl-5-methyl-1,2,4-trithiane
CID 6428999
2-nonylthietane
CID 21487379
4-butyl-2-methyl-6-pentyl-1,3,5-dithiazinane
CID 528748
1,3-dimethyl-2-pentylcyclobutane
CID 91222798

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pentyl-1,3-dithiolane?
The IUPAC name of 4-methyl-2-pentyl-1,3-dithiolane (CID 87588710) is 4-methyl-2-pentyl-1,3-dithiolane.
What is the SMILES notation for 4-methyl-2-pentyl-1,3-dithiolane?
The canonical SMILES for 4-methyl-2-pentyl-1,3-dithiolane is CCCCCC1SCC(C)S1.
What is the InChIKey of 4-methyl-2-pentyl-1,3-dithiolane?
The InChIKey is CJLOCEFEYRKLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-methyl-2-pentyl-1,3-dithiolane?
4-methyl-2-pentyl-1,3-dithiolane has a molecular weight of 190.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentyl-1,3-dithiolane is sourced from PubChem (CID 87588710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).