(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol

C13H22OS2 — CID 45258489

IUPAC(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
SMILESCC(C)=CC1(C/C(C)=C/CO)SCCCS1
InChIInChI=1S/C13H22OS2/c1-11(2)9-13(10-12(3)5-6-14)15-7-4-8-16-13/h5,9,14H,4,6-8,10H2,1-3H3/b12-5+
InChIKeyQFTLVVJIRICCNL-LFYBBSHMSA-N
MW258.45 g/mol
LogP3.85
Rot. Bonds4

About (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol

(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol (PubChem CID 45258489) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
PubChem CID45258489
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
SMILESCC(C)=CC1(C/C(C)=C/CO)SCCCS1
InChIInChI=1S/C13H22OS2/c1-11(2)9-13(10-12(3)5-6-14)15-7-4-8-16-13/h5,9,14H,4,6-8,10H2,1-3H3/b12-5+
InChIKeyQFTLVVJIRICCNL-LFYBBSHMSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol with MolForge

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Related Compounds

(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
4-(1,3-Dithian-2-yl)but-2-en-1-ol
CID 75032944
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
CID 135048320
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045
(2Z,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027667
(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027672
(3Z)-3-ethylidenethian-4-ol
CID 68033469
2-(Thian-4-ylidene)ethanol
CID 68829369
2-Methyl-4,4-bis(prop-2-enylsulfanylmethyl)cyclohexa-2,5-dien-1-ol
CID 69728176

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol (CID 45258489) is (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol is CC(C)=CC1(C/C(C)=C/CO)SCCCS1.
What is the InChIKey of (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol?
The InChIKey is QFTLVVJIRICCNL-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H22OS2/c1-11(2)9-13(10-12(3)5-6-14)15-7-4-8-16-13/h5,9,14H,4,6-8,10H2,1-3H3/b12-5+.
What are the key properties of (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol?
(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol has a molecular weight of 258.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol is sourced from PubChem (CID 45258489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).