(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene

C10H20OS — CID 12723534

IUPAC(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene
SMILESCCSC/C=C(\C)OC(C)(C)C
InChIInChI=1S/C10H20OS/c1-6-12-8-7-9(2)11-10(3,4)5/h7H,6,8H2,1-5H3/b9-7+
InChIKeyHPFRECHDBGUSIW-VQHVLOKHSA-N
MW188.34 g/mol
LogP3.46
Rot. Bonds4

About (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene

(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene (PubChem CID 12723534) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene.

Molecular Properties

Compound Name(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene
PubChem CID12723534
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene
SMILESCCSC/C=C(\C)OC(C)(C)C
InChIInChI=1S/C10H20OS/c1-6-12-8-7-9(2)11-10(3,4)5/h7H,6,8H2,1-5H3/b9-7+
InChIKeyHPFRECHDBGUSIW-VQHVLOKHSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxy-1-ethylsulfanylbut-2-ene
CID 12723532
(Z)-2-ethoxy-1-ethylsulfanylbut-2-ene
CID 23261322
(Z)-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanylbut-2-ene
CID 23261371
(Z)-2-[(2-methylpropan-2-yl)oxy]-1-methylsulfanylbut-2-ene
CID 23261372
(Z)-1-ethylsulfanyl-3-propan-2-yloxybut-2-ene
CID 23261373

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene?
The IUPAC name of (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene (CID 12723534) is (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene.
What is the SMILES notation for (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene?
The canonical SMILES for (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene is CCSC/C=C(\C)OC(C)(C)C.
What is the InChIKey of (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene?
The InChIKey is HPFRECHDBGUSIW-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H20OS/c1-6-12-8-7-9(2)11-10(3,4)5/h7H,6,8H2,1-5H3/b9-7+.
What are the key properties of (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene?
(E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene has a molecular weight of 188.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethylsulfanyl-3-[(2-methylpropan-2-yl)oxy]but-2-ene is sourced from PubChem (CID 12723534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).