1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol

C12H24OS2 — CID 14569689

IUPAC1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C12H24OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h10,13H,5-9H2,1-4H3
InChIKeySHZPTARAVPRLKG-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.76
Rot. Bonds3

About 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol

1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol (PubChem CID 14569689) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol
PubChem CID14569689
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(C(C)(C)C)SCCCS1
InChIInChI=1S/C12H24OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h10,13H,5-9H2,1-4H3
InChIKeySHZPTARAVPRLKG-UHFFFAOYSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
2,2,6,6-Tetramethylthian-4-ol
CID 21678027
1-(1,3-Dithian-2-yl)-2,2-dimethylpropan-1-ol
CID 12140407
1-(2-Ethyl-1,3-dithian-2-yl)butan-1-ol
CID 12476962
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
1-(4,6-Dimethyl-1,3-dithian-2-yl)-2,2-dimethylpropan-1-ol
CID 135082250
1-(2-Ethyl-[1,3]dithian-2-yl)-3-methyl-butan-1-ol
CID 590014
(2R,3S)-1-(1,3-dithian-2-yl)-3-methylpentan-2-ol
CID 10489139
6-Tert-butylsulfanyl-2,2-dimethylhexan-3-ol
CID 24976738
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol
CID 14585209

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol (CID 14569689) is 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol is CCCC(O)C1(C(C)(C)C)SCCCS1.
What is the InChIKey of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol?
The InChIKey is SHZPTARAVPRLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-5-7-10(13)12(11(2,3)4)14-8-6-9-15-12/h10,13H,5-9H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol?
1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol has a molecular weight of 248.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 14569689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).