oxolan-2-ylmethyl pentanedithioate

C10H18OS2 — CID 57053848

IUPACoxolan-2-ylmethyl pentanedithioate
SMILESCCCCC(=S)SCC1CCCO1
InChIInChI=1S/C10H18OS2/c1-2-3-6-10(12)13-8-9-5-4-7-11-9/h9H,2-8H2,1H3
InChIKeyYCIRAHKBJJHYFX-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.42
Rot. Bonds5

About oxolan-2-ylmethyl pentanedithioate

oxolan-2-ylmethyl pentanedithioate (PubChem CID 57053848) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is oxolan-2-ylmethyl pentanedithioate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl pentanedithioate
PubChem CID57053848
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Nameoxolan-2-ylmethyl pentanedithioate
SMILESCCCCC(=S)SCC1CCCO1
InChIInChI=1S/C10H18OS2/c1-2-3-6-10(12)13-8-9-5-4-7-11-9/h9H,2-8H2,1H3
InChIKeyYCIRAHKBJJHYFX-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
2-tetradecyloxolane
CID 10683364
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
2-[(hexan-2-yldisulfanyl)methyl]oxolane
CID 167097329
N'-[2-(oxolan-2-yl)ethyl]butanimidamide
CID 63177994
2-hexyloxolane;oxolane
CID 173130151
3-[heptyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328774
1-(oxolan-2-yl)undecan-4-one
CID 114976697

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl pentanedithioate?
The IUPAC name of oxolan-2-ylmethyl pentanedithioate (CID 57053848) is oxolan-2-ylmethyl pentanedithioate.
What is the SMILES notation for oxolan-2-ylmethyl pentanedithioate?
The canonical SMILES for oxolan-2-ylmethyl pentanedithioate is CCCCC(=S)SCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl pentanedithioate?
The InChIKey is YCIRAHKBJJHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-2-3-6-10(12)13-8-9-5-4-7-11-9/h9H,2-8H2,1H3.
What are the key properties of oxolan-2-ylmethyl pentanedithioate?
oxolan-2-ylmethyl pentanedithioate has a molecular weight of 218.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl pentanedithioate is sourced from PubChem (CID 57053848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).