1,1-diethoxy-3-ethylsulfanylbut-2-ene

C10H20O2S — CID 71322262

IUPAC1,1-diethoxy-3-ethylsulfanylbut-2-ene
SMILESCCOC(C=C(C)SCC)OCC
InChIInChI=1S/C10H20O2S/c1-5-11-10(12-6-2)8-9(4)13-7-3/h8,10H,5-7H2,1-4H3
InChIKeyYGRVTGCDIBLNMY-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.04
Rot. Bonds7

About 1,1-diethoxy-3-ethylsulfanylbut-2-ene

1,1-diethoxy-3-ethylsulfanylbut-2-ene (PubChem CID 71322262) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 1,1-diethoxy-3-ethylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1-diethoxy-3-ethylsulfanylbut-2-ene
PubChem CID71322262
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name1,1-diethoxy-3-ethylsulfanylbut-2-ene
SMILESCCOC(C=C(C)SCC)OCC
InChIInChI=1S/C10H20O2S/c1-5-11-10(12-6-2)8-9(4)13-7-3/h8,10H,5-7H2,1-4H3
InChIKeyYGRVTGCDIBLNMY-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-diethoxy-3-ethylsulfanylbut-2-ene
CID 13173023
ethane;(Z)-2-ethylsulfanylpent-2-ene
CID 143358355
2-(2,2-diethoxyethylidene)-5-silylpentanoic acid
CID 173276517
(3Z)-4-ethylsulfanylpenta-1,3-diene
CID 143409580
S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
CID 21160498
N-(1-ethylsulfanyl-3-methylbut-1-enyl)acetamide
CID 123758494
(Z)-1,3,3-triethoxyprop-1-ene
CID 5354783
3,3-diethoxyprop-1-ene;prop-2-enoic acid
CID 158513220
1,3-diethoxy-2-methylpropane-1,3-diol
CID 162410705
propan-2-yl ethylsulfanylformate
CID 130241009
(E)-4-bromo-1,1-diethoxybut-2-ene
CID 14179247
2-(3,3-diethoxyprop-1-enoxy)ethanol
CID 154116417

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-ethylsulfanylbut-2-ene?
The IUPAC name of 1,1-diethoxy-3-ethylsulfanylbut-2-ene (CID 71322262) is 1,1-diethoxy-3-ethylsulfanylbut-2-ene.
What is the SMILES notation for 1,1-diethoxy-3-ethylsulfanylbut-2-ene?
The canonical SMILES for 1,1-diethoxy-3-ethylsulfanylbut-2-ene is CCOC(C=C(C)SCC)OCC.
What is the InChIKey of 1,1-diethoxy-3-ethylsulfanylbut-2-ene?
The InChIKey is YGRVTGCDIBLNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-5-11-10(12-6-2)8-9(4)13-7-3/h8,10H,5-7H2,1-4H3.
What are the key properties of 1,1-diethoxy-3-ethylsulfanylbut-2-ene?
1,1-diethoxy-3-ethylsulfanylbut-2-ene has a molecular weight of 204.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-ethylsulfanylbut-2-ene is sourced from PubChem (CID 71322262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).