1-tert-butylsulfanyl-3-methoxyoct-1-ene

C13H26OS — CID 13197504

IUPAC1-tert-butylsulfanyl-3-methoxyoct-1-ene
SMILESCCCCCC(C=CSC(C)(C)C)OC
InChIInChI=1S/C13H26OS/c1-6-7-8-9-12(14-5)10-11-15-13(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyCYKCDIHHRDAJRH-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.63
Rot. Bonds7

About 1-tert-butylsulfanyl-3-methoxyoct-1-ene

1-tert-butylsulfanyl-3-methoxyoct-1-ene (PubChem CID 13197504) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-methoxyoct-1-ene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-methoxyoct-1-ene
PubChem CID13197504
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name1-tert-butylsulfanyl-3-methoxyoct-1-ene
SMILESCCCCCC(C=CSC(C)(C)C)OC
InChIInChI=1S/C13H26OS/c1-6-7-8-9-12(14-5)10-11-15-13(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyCYKCDIHHRDAJRH-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-methoxy-5-methylsulfanylnon-1-ene
CID 10262277
(4S,5R)-4-methoxy-5-methylsulfanylnon-1-ene
CID 10420405
(E)-1-tert-butylsulfanyl-3-methoxyhex-1-ene
CID 13183464
(E)-1-tert-butylsulfanyl-3-methoxyoct-1-ene
CID 13183466
(Z)-1-tert-butylsulfanyl-3-methoxyoct-1-ene
CID 13183467
1-Tert-butylsulfanyl-3-methoxyhex-1-ene
CID 13197502
(Z)-1-tert-butylsulfanyl-3-methoxy-2-methyloct-1-ene
CID 13197536
(4S,5S)-4-methoxy-5-methylsulfanylnon-1-ene
CID 101641098
(4R,5S)-4-methoxy-5-methylsulfanylnon-1-ene
CID 101641099

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-methoxyoct-1-ene?
The IUPAC name of 1-tert-butylsulfanyl-3-methoxyoct-1-ene (CID 13197504) is 1-tert-butylsulfanyl-3-methoxyoct-1-ene.
What is the SMILES notation for 1-tert-butylsulfanyl-3-methoxyoct-1-ene?
The canonical SMILES for 1-tert-butylsulfanyl-3-methoxyoct-1-ene is CCCCCC(C=CSC(C)(C)C)OC.
What is the InChIKey of 1-tert-butylsulfanyl-3-methoxyoct-1-ene?
The InChIKey is CYKCDIHHRDAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-6-7-8-9-12(14-5)10-11-15-13(2,3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-tert-butylsulfanyl-3-methoxyoct-1-ene?
1-tert-butylsulfanyl-3-methoxyoct-1-ene has a molecular weight of 230.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-methoxyoct-1-ene is sourced from PubChem (CID 13197504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).