5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene

C12H24OS — CID 102573779

IUPAC5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene
SMILESC=CC(CCSC(C)(C)C)COCC
InChIInChI=1S/C12H24OS/c1-6-11(10-13-7-2)8-9-14-12(3,4)5/h6,11H,1,7-10H2,2-5H3
InChIKeyZZSOHTYEQFBYII-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.75
Rot. Bonds7

About 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene

5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene (PubChem CID 102573779) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene.

Molecular Properties

Compound Name5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene
PubChem CID102573779
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene
SMILESC=CC(CCSC(C)(C)C)COCC
InChIInChI=1S/C12H24OS/c1-6-11(10-13-7-2)8-9-14-12(3,4)5/h6,11H,1,7-10H2,2-5H3
InChIKeyZZSOHTYEQFBYII-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Butylsulfanyl-5-methoxypent-1-ene
CID 15262048
2-Propoxy-3-propyl-2,3-dihydrothiophene
CID 57105878
2-(3-Methylbutylsulfanyl)-3-propan-2-yl-2,3-dihydrofuran
CID 59202145
2-(4-Methylhex-5-enylsulfanyl)oxane
CID 68830513
2-(Butoxymethyl)-2,3-dihydrothiophene
CID 90694438
5-(2-ethoxyethyl)-5-methyl-2-propan-2-yl-2H-thiophene
CID 123140848
5-(2-Methoxyethylsulfanyl)pent-1-ene
CID 127011172
2-Butylsulfanyl-3-propan-2-yl-2,3-dihydrofuran
CID 129082860
7-(1-Butylsulfanylethoxy)-5,6-dimethylhept-3-ene
CID 145634551
Ethane;3-(ethylsulfanylmethyl)oxolane;prop-1-ene
CID 169106854
4-Butylsulfanyl-5-methoxypent-1-ene
CID 10888711
1-Pentene, 5-[(2-ethoxy-2-methylpropyl)thio]-
CID 12297818

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene?
The IUPAC name of 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene (CID 102573779) is 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene.
What is the SMILES notation for 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene?
The canonical SMILES for 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene is C=CC(CCSC(C)(C)C)COCC.
What is the InChIKey of 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene?
The InChIKey is ZZSOHTYEQFBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-6-11(10-13-7-2)8-9-14-12(3,4)5/h6,11H,1,7-10H2,2-5H3.
What are the key properties of 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene?
5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene has a molecular weight of 216.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-3-(ethoxymethyl)pent-1-ene is sourced from PubChem (CID 102573779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).