2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol

C12H24OS2 — CID 106497620

IUPAC2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSCC1CCCO1
InChIInChI=1S/C12H24OS2/c1-3-12(4-2,9-14)10-15-8-11-6-5-7-13-11/h11,14H,3-10H2,1-2H3
InChIKeyDZHZGUFBGOYLEJ-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.63
Rot. Bonds7

About 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol

2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol (PubChem CID 106497620) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
PubChem CID106497620
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSCC1CCCO1
InChIInChI=1S/C12H24OS2/c1-3-12(4-2,9-14)10-15-8-11-6-5-7-13-11/h11,14H,3-10H2,1-2H3
InChIKeyDZHZGUFBGOYLEJ-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.63
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-Tert-butyl-5-propyl-1,3-oxathiolane
CID 101387766
2-(2,2-Dimethylpropylsulfanylmethyl)oxolane
CID 21060295
(2R,5R)-5-tert-butyl-2-ethyl-1,3-oxathiolane
CID 57959734
(2R)-2-ethyl-5-ethylsulfanyl-3,3-dimethyloxolane
CID 89397464
2-(2,2-Dimethylpropyl)-5-methyl-1,3-oxathiolane
CID 89751082
5-Tert-butyl-2-(2,2-dimethylpropyl)-1,3-oxathiolane
CID 146330311
3-(2-Propan-2-yloxyethyl)thiolane
CID 156869176
1-Methylidene-3-(2-propan-2-yloxyethyl)thiolane
CID 167616471
5-Ethoxy-2,2,4,4-tetramethylthiolane-3-thione
CID 13149270
2-Ethyl-2-(oxan-4-ylsulfanylmethyl)butane-1-thiol
CID 80033527
[4-(Tert-butylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80039890
[4-(Butan-2-ylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80040009

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The IUPAC name of 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol (CID 106497620) is 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The canonical SMILES for 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol is CCC(CC)(CS)CSCC1CCCO1.
What is the InChIKey of 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
The InChIKey is DZHZGUFBGOYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-3-12(4-2,9-14)10-15-8-11-6-5-7-13-11/h11,14H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol?
2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol has a molecular weight of 248.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol is sourced from PubChem (CID 106497620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).