3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol

C12H24OS2 — CID 107766404

IUPAC3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol
SMILESCC1OCCC1SCC(CS)C(C)(C)C
InChIInChI=1S/C12H24OS2/c1-9-11(5-6-13-9)15-8-10(7-14)12(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyPLTSUEWSKLGZRP-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.49
Rot. Bonds4

About 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol

3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol (PubChem CID 107766404) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol
PubChem CID107766404
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol
SMILESCC1OCCC1SCC(CS)C(C)(C)C
InChIInChI=1S/C12H24OS2/c1-9-11(5-6-13-9)15-8-10(7-14)12(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyPLTSUEWSKLGZRP-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.49
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-(2,2-Dimethylpropylsulfanylmethyl)oxolane
CID 21060295
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
3,3-Dimethyl-2-(oxan-4-ylsulfanylmethyl)butane-1-thiol
CID 80032580
2-[[2-(Bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
CID 106493702
3,3-Dimethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497614
2-Ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497620
3-Methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol
CID 106497621
2-(Oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
2-Methyl-3-(oxolan-2-ylmethylsulfanyl)propane-1-thiol
CID 106497625
2-(Oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497631

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol?
The IUPAC name of 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol (CID 107766404) is 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol?
The canonical SMILES for 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol is CC1OCCC1SCC(CS)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol?
The InChIKey is PLTSUEWSKLGZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-9-11(5-6-13-9)15-8-10(7-14)12(2,3)4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol?
3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol has a molecular weight of 248.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol is sourced from PubChem (CID 107766404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).