(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide

C8H16OS2 — CID 134926980

IUPAC(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide
SMILESCCCCC[C@H]1SCC[S@]1=O
InChIInChI=1S/C8H16OS2/c1-2-3-4-5-8-10-6-7-11(8)9/h8H,2-7H2,1H3/t8-,11+/m0/s1
InChIKeyDZRVEKMTUVBKKX-GZMMTYOYSA-N
MW192.35 g/mol
LogP2.39
Rot. Bonds4

About (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide

(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide (PubChem CID 134926980) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide.

Molecular Properties

Compound Name(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide
PubChem CID134926980
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide
SMILESCCCCC[C@H]1SCC[S@]1=O
InChIInChI=1S/C8H16OS2/c1-2-3-4-5-8-10-6-7-11(8)9/h8H,2-7H2,1H3/t8-,11+/m0/s1
InChIKeyDZRVEKMTUVBKKX-GZMMTYOYSA-N
XLogP2.39
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 ≤ 52.39
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

Hexyl sulfoxide
CID 16593
3-Methyl-5-pentyl-1,2,4-trithiolane
CID 22212051
Propyl 1-(propylsulfinyl)propyl disulfide
CID 85752107
2-Butyl-2-methyl-1,3-dithiolane
CID 10866875
3,5-Dipentyl-1,2,4-trithiolane
CID 101665370
1,3-Dithiolane, 2-pentyl-
CID 9834108
1-Ethylsulfinylhexane
CID 18965294
2,5-Dimethyl-sulfolane
CID 555247
2-Ethylthiolane 1-oxide
CID 13702250
(2R,5R)-2,5-dimethylthiolane 1-oxide
CID 12385611
1-(2-Methylsulfinylethylsulfanyl)pentane
CID 14024920
Bis(hexylsulfinyl)methane
CID 101189818

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide?
The IUPAC name of (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide (CID 134926980) is (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide.
What is the SMILES notation for (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide?
The canonical SMILES for (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide is CCCCC[C@H]1SCC[S@]1=O.
What is the InChIKey of (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide?
The InChIKey is DZRVEKMTUVBKKX-GZMMTYOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-2-3-4-5-8-10-6-7-11(8)9/h8H,2-7H2,1H3/t8-,11+/m0/s1.
What are the key properties of (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide?
(1R,2S)-2-pentyl-1,3-dithiolane 1-oxide has a molecular weight of 192.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-pentyl-1,3-dithiolane 1-oxide is sourced from PubChem (CID 134926980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).