(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol

C8H16OS2 — CID 57155662

IUPAC(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol
SMILESCCC1(CC)OCC(CS)S1
InChIInChI=1S/C8H16OS2/c1-3-8(4-2)9-5-7(6-10)11-8/h7,10H,3-6H2,1-2H3
InChIKeyQIRYTLLOJLXQHQ-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.56
Rot. Bonds3

About (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol

(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol (PubChem CID 57155662) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol.

Molecular Properties

Compound Name(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol
PubChem CID57155662
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol
SMILESCCC1(CC)OCC(CS)S1
InChIInChI=1S/C8H16OS2/c1-3-8(4-2)9-5-7(6-10)11-8/h7,10H,3-6H2,1-2H3
InChIKeyQIRYTLLOJLXQHQ-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Butyl-4-methyl-1,3-oxathiolane
CID 129801113
2-Butyl-2-methyl-1,3-oxathiolane
CID 13004868
1-[2-(2-Pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 14249168
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane
CID 20398667
1-(1,3-Oxathiolan-2-yl)propane-2-thiol
CID 20430702
1-(2-Methyl-1,3-oxathiolan-2-yl)propane-2-thiol
CID 20430703
2-Methyl-2-(2-methylthiolan-3-yl)sulfanyloxolane
CID 20442800
Oxolan-2-ylmethyl pentanedithioate
CID 57053848
1-[2-(2-Sulfanylpropylsulfanyl)ethoxy]propane-2-thiol
CID 57281514
Ethoxyethane;thiolane
CID 70126133
2-Pentoxythiolane
CID 70132335
2-Methyl-3-(2-methylthiolan-3-yl)oxythiolane
CID 71238535

Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol?
The IUPAC name of (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol (CID 57155662) is (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol.
What is the SMILES notation for (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol?
The canonical SMILES for (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol is CCC1(CC)OCC(CS)S1.
What is the InChIKey of (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol?
The InChIKey is QIRYTLLOJLXQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-3-8(4-2)9-5-7(6-10)11-8/h7,10H,3-6H2,1-2H3.
What are the key properties of (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol?
(2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol has a molecular weight of 192.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-1,3-oxathiolan-4-yl)methanethiol is sourced from PubChem (CID 57155662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).