1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol

C10H18OS2 — CID 103345325

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CSC(C)C(C)S1
InChIInChI=1S/C10H18OS2/c1-4-5-9(11)10-6-12-7(2)8(3)13-10/h4,7-11H,1,5-6H2,2-3H3
InChIKeyLJYGMENWJXTDCR-UHFFFAOYSA-N
MW218.39 g/mol
LogP2.55
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol

1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol (PubChem CID 103345325) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol
PubChem CID103345325
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CSC(C)C(C)S1
InChIInChI=1S/C10H18OS2/c1-4-5-9(11)10-6-12-7(2)8(3)13-10/h4,7-11H,1,5-6H2,2-3H3
InChIKeyLJYGMENWJXTDCR-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 11117182
2-Methyl-4-propan-2-ylsulfanylhex-5-en-3-ol
CID 13025028
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(2R)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 101526097
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
(E)-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 134906046
(2S)-1-(2-triethylsilyl-1,3-dithian-2-yl)pent-4-en-2-ol
CID 134942308
3-Propan-2-ylsulfanyloct-1-en-4-ol
CID 134978989
Tert-butyl 3-hydroxyhex-5-enedithioate
CID 134988679
Cyclohexyl 3-hydroxyhex-5-enedithioate
CID 134988724
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol (CID 103345325) is 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol is C=CCC(O)C1CSC(C)C(C)S1.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol?
The InChIKey is LJYGMENWJXTDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-4-5-9(11)10-6-12-7(2)8(3)13-10/h4,7-11H,1,5-6H2,2-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol?
1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol has a molecular weight of 218.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)but-3-en-1-ol is sourced from PubChem (CID 103345325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).