(1S)-5-pentyldithiolane 1-oxide

C8H16OS2 — CID 57284800

IUPAC(1S)-5-pentyldithiolane 1-oxide
SMILESCCCCCC1CCS[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-2-3-4-5-8-6-7-10-11(8)9/h8H,2-7H2,1H3/t8?,11-/m0/s1
InChIKeyJVMYEFUSCUKEKI-LYNSQETBSA-N
MW192.35 g/mol
LogP2.74
Rot. Bonds4

About (1S)-5-pentyldithiolane 1-oxide

(1S)-5-pentyldithiolane 1-oxide (PubChem CID 57284800) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (1S)-5-pentyldithiolane 1-oxide.

Molecular Properties

Compound Name(1S)-5-pentyldithiolane 1-oxide
PubChem CID57284800
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(1S)-5-pentyldithiolane 1-oxide
SMILESCCCCCC1CCS[S@@]1=O
InChIInChI=1S/C8H16OS2/c1-2-3-4-5-8-6-7-10-11(8)9/h8H,2-7H2,1H3/t8?,11-/m0/s1
InChIKeyJVMYEFUSCUKEKI-LYNSQETBSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octylthiolane 1-oxide
CID 10330942
(2R)-2-butylthiirane 1-oxide
CID 15198464
4-octylthiane 1-oxide
CID 3049462
2-nonylthietane
CID 21487379
2-pentyl-1,4-thiazinane 1-oxide
CID 174923223
hexane;pentylcyclopropane
CID 159592467
(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
CID 135080437
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
tetradecane;undecylcyclopropane
CID 173215670
3-dodecyldithiolane
CID 89268246

Frequently Asked Questions

What is the IUPAC name of (1S)-5-pentyldithiolane 1-oxide?
The IUPAC name of (1S)-5-pentyldithiolane 1-oxide (CID 57284800) is (1S)-5-pentyldithiolane 1-oxide.
What is the SMILES notation for (1S)-5-pentyldithiolane 1-oxide?
The canonical SMILES for (1S)-5-pentyldithiolane 1-oxide is CCCCCC1CCS[S@@]1=O.
What is the InChIKey of (1S)-5-pentyldithiolane 1-oxide?
The InChIKey is JVMYEFUSCUKEKI-LYNSQETBSA-N. The full InChI is InChI=1S/C8H16OS2/c1-2-3-4-5-8-6-7-10-11(8)9/h8H,2-7H2,1H3/t8?,11-/m0/s1.
What are the key properties of (1S)-5-pentyldithiolane 1-oxide?
(1S)-5-pentyldithiolane 1-oxide has a molecular weight of 192.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-pentyldithiolane 1-oxide is sourced from PubChem (CID 57284800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).