4-pentyl-1,3-dithiolane

C8H16S2 — CID 174302072

IUPAC4-pentyl-1,3-dithiolane
SMILESCCCCCC1CSCS1
InChIInChI=1S/C8H16S2/c1-2-3-4-5-8-6-9-7-10-8/h8H,2-7H2,1H3
InChIKeyWKRJRBFDAIIBFO-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.37
Rot. Bonds4

About 4-pentyl-1,3-dithiolane

4-pentyl-1,3-dithiolane (PubChem CID 174302072) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 4-pentyl-1,3-dithiolane.

Molecular Properties

Compound Name4-pentyl-1,3-dithiolane
PubChem CID174302072
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name4-pentyl-1,3-dithiolane
SMILESCCCCCC1CSCS1
InChIInChI=1S/C8H16S2/c1-2-3-4-5-8-6-9-7-10-8/h8H,2-7H2,1H3
InChIKeyWKRJRBFDAIIBFO-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.37
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

2-tetradecyl-1,3,5-trithiane
CID 154127290
2-nonylthietane
CID 21487379
5-decyl-1,3-thiazolidine
CID 175294789
2-dodecylthiane
CID 14420052
2-butylthietane
CID 102085907
3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
CID 12811616
3-methyl-5-pentyldithiolane
CID 163183959
3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 145020682
8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
CID 12811626
5-butylthiolan-3-amine
CID 144998009
(6R)-6-butylpentathiepane
CID 7244669
2,4-dipentyl-1,3-oxathiolane
CID 67811965

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1,3-dithiolane?
The IUPAC name of 4-pentyl-1,3-dithiolane (CID 174302072) is 4-pentyl-1,3-dithiolane.
What is the SMILES notation for 4-pentyl-1,3-dithiolane?
The canonical SMILES for 4-pentyl-1,3-dithiolane is CCCCCC1CSCS1.
What is the InChIKey of 4-pentyl-1,3-dithiolane?
The InChIKey is WKRJRBFDAIIBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-2-3-4-5-8-6-9-7-10-8/h8H,2-7H2,1H3.
What are the key properties of 4-pentyl-1,3-dithiolane?
4-pentyl-1,3-dithiolane has a molecular weight of 176.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1,3-dithiolane is sourced from PubChem (CID 174302072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).