1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol

C11H22OS2 — CID 14569688

IUPAC1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(C(C)C)SCCCS1
InChIInChI=1S/C11H22OS2/c1-4-6-10(12)11(9(2)3)13-7-5-8-14-11/h9-10,12H,4-8H2,1-3H3
InChIKeyFOOQVSUQIVYLJH-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.37
Rot. Bonds4

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

1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol (PubChem CID 14569688) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol
PubChem CID14569688
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol
SMILESCCCC(O)C1(C(C)C)SCCCS1
InChIInChI=1S/C11H22OS2/c1-4-6-10(12)11(9(2)3)13-7-5-8-14-11/h9-10,12H,4-8H2,1-3H3
InChIKeyFOOQVSUQIVYLJH-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol (CID 14569688) is 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol is CCCC(O)C1(C(C)C)SCCCS1.
What is the InChIKey of 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol?
The InChIKey is FOOQVSUQIVYLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-4-6-10(12)11(9(2)3)13-7-5-8-14-11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol?
1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol has a molecular weight of 234.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 14569688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).