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

C10H20OS2 — CID 10932997

IUPAC1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1SCCCS1
InChIInChI=1S/C10H20OS2/c1-10(2,3)8(11)7-9-12-5-4-6-13-9/h8-9,11H,4-7H2,1-3H3
InChIKeyGDQITUAGTKKAFC-UHFFFAOYSA-N
MW220.40 g/mol
LogP2.98
Rot. Bonds2

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

1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol (PubChem CID 10932997) has the molecular formula C10H20OS2 and a molecular weight of 220.40 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol
PubChem CID10932997
Molecular FormulaC10H20OS2
Molecular Weight220.40 g/mol
Exact Mass220.10
IUPAC Name1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)CC1SCCCS1
InChIInChI=1S/C10H20OS2/c1-10(2,3)8(11)7-9-12-5-4-6-13-9/h8-9,11H,4-7H2,1-3H3
InChIKeyGDQITUAGTKKAFC-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol (CID 10932997) is 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)CC1SCCCS1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol?
The InChIKey is GDQITUAGTKKAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2/c1-10(2,3)8(11)7-9-12-5-4-6-13-9/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol?
1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol has a molecular weight of 220.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 10932997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).