3-(1,3-dithian-2-ylidene)butan-2-ol

C8H14OS2 — CID 130147774

IUPAC3-(1,3-dithian-2-ylidene)butan-2-ol
SMILESCC(=C1SCCCS1)C(C)O
InChIInChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7,9H,3-5H2,1-2H3
InChIKeyBKRUKBPGYVPFRI-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.47
Rot. Bonds1

About 3-(1,3-dithian-2-ylidene)butan-2-ol

3-(1,3-dithian-2-ylidene)butan-2-ol (PubChem CID 130147774) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-(1,3-dithian-2-ylidene)butan-2-ol.

Molecular Properties

Compound Name3-(1,3-dithian-2-ylidene)butan-2-ol
PubChem CID130147774
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name3-(1,3-dithian-2-ylidene)butan-2-ol
SMILESCC(=C1SCCCS1)C(C)O
InChIInChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7,9H,3-5H2,1-2H3
InChIKeyBKRUKBPGYVPFRI-UHFFFAOYSA-N
XLogP2.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,3-dithian-2-ylidene)propan-2-ol
CID 14271501
2-(1,3-Dithian-2-ylidene)propan-1-ol
CID 20039178
3-(1,3-Dithian-2-yl)but-3-en-2-ol
CID 54124129
2-Methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol
CID 131847055

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithian-2-ylidene)butan-2-ol?
The IUPAC name of 3-(1,3-dithian-2-ylidene)butan-2-ol (CID 130147774) is 3-(1,3-dithian-2-ylidene)butan-2-ol.
What is the SMILES notation for 3-(1,3-dithian-2-ylidene)butan-2-ol?
The canonical SMILES for 3-(1,3-dithian-2-ylidene)butan-2-ol is CC(=C1SCCCS1)C(C)O.
What is the InChIKey of 3-(1,3-dithian-2-ylidene)butan-2-ol?
The InChIKey is BKRUKBPGYVPFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-6(7(2)9)8-10-4-3-5-11-8/h7,9H,3-5H2,1-2H3.
What are the key properties of 3-(1,3-dithian-2-ylidene)butan-2-ol?
3-(1,3-dithian-2-ylidene)butan-2-ol has a molecular weight of 190.33 g/mol, XLogP of 2.47, 1 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-ylidene)butan-2-ol is sourced from PubChem (CID 130147774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).