3-(1,3-dithian-2-yl)-3-methylbutan-1-ol

C9H18OS2 — CID 641991

IUPAC3-(1,3-dithian-2-yl)-3-methylbutan-1-ol
SMILESCC(C)(CCO)C1SCCCS1
InChIInChI=1S/C9H18OS2/c1-9(2,4-5-10)8-11-6-3-7-12-8/h8,10H,3-7H2,1-2H3
InChIKeyNQBNVVPEEVLTTA-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.59
Rot. Bonds3

About 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol

3-(1,3-dithian-2-yl)-3-methylbutan-1-ol (PubChem CID 641991) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(1,3-dithian-2-yl)-3-methylbutan-1-ol
PubChem CID641991
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name3-(1,3-dithian-2-yl)-3-methylbutan-1-ol
SMILESCC(C)(CCO)C1SCCCS1
InChIInChI=1S/C9H18OS2/c1-9(2,4-5-10)8-11-6-3-7-12-8/h8,10H,3-7H2,1-2H3
InChIKeyNQBNVVPEEVLTTA-UHFFFAOYSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Tert-butyl-1,3-dithian-5-ol
CID 303703
(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
CID 12000580
1-(1,3-Dithian-2-yl)-2,2-dimethylpropan-1-ol
CID 12140407
2-(2-Methyl-1,3-dithian-2-yl)propan-1-ol
CID 13497632
2-(1,3-Dithian-2-yl)-2-methylpropan-1-ol
CID 15441852
1-(4,6-Dimethyl-1,3-dithian-2-yl)-2,2-dimethylpropan-1-ol
CID 135082250
(2-Tert-butyl-1,3-dithian-5-yl)methanol
CID 303706
(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone
CID 101432647
4-[3-(4-Hydroxy-3,3-dimethylbutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutan-1-ol
CID 9966396
3-(2-Methyl-1,3-dithian-2-yl)propan-1-ol
CID 18363965
4-[2-(4-Hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol
CID 20633430

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol?
The IUPAC name of 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol (CID 641991) is 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol?
The canonical SMILES for 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol is CC(C)(CCO)C1SCCCS1.
What is the InChIKey of 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol?
The InChIKey is NQBNVVPEEVLTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-9(2,4-5-10)8-11-6-3-7-12-8/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol?
3-(1,3-dithian-2-yl)-3-methylbutan-1-ol has a molecular weight of 206.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithian-2-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 641991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).