2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane

C21H40OS — CID 134871894

IUPAC2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane
SMILESC=CCC1(SC)CCCCCCCCCCCCCCCCO1
InChIInChI=1S/C21H40OS/c1-3-18-21(23-2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-22-21/h3H,1,4-20H2,2H3
InChIKeyBRAVORLDJKNYOH-UHFFFAOYSA-N
MW340.62 g/mol
LogP7.50
Rot. Bonds3

About 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane

2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane (PubChem CID 134871894) has the molecular formula C21H40OS and a molecular weight of 340.62 g/mol. Its IUPAC name is 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane.

Molecular Properties

Compound Name2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane
PubChem CID134871894
Molecular FormulaC21H40OS
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC Name2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane
SMILESC=CCC1(SC)CCCCCCCCCCCCCCCCO1
InChIInChI=1S/C21H40OS/c1-3-18-21(23-2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-22-21/h3H,1,4-20H2,2H3
InChIKeyBRAVORLDJKNYOH-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 57.50
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

2-Methylsulfanyl-2-prop-2-enyloxepane
CID 14681298
2-Methylsulfanyl-2-prop-2-enyloxonane
CID 14681301
2-Methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
CID 14681314
2-Methylsulfanyl-2-prop-2-enyloxocane
CID 86241841
4-Ethoxy-4-methylsulfanyloct-1-ene
CID 134872067
1-[3-[(E)-hept-1-enyl]sulfanyl-2-octadecoxypropoxy]octadecane
CID 20357259
1-[2-dodecoxy-3-[(E)-hept-1-enyl]sulfanylpropoxy]dodecane
CID 20357263
2-(4-Non-1-en-3-ylsulfanylbutyl)oxane
CID 23326560
2-(11-Hept-1-en-3-ylsulfanylundecyl)oxolane
CID 23326605
1-(2-Dodecoxy-3-hept-1-enylsulfanylpropoxy)dodecane
CID 53751826
1-(3-Hept-1-enylsulfanyl-2-octadecoxypropoxy)octadecane
CID 54517484
2-(Nonoxymethyl)-2,3-dihydrothiophene
CID 91232222

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane?
The IUPAC name of 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane (CID 134871894) is 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane.
What is the SMILES notation for 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane?
The canonical SMILES for 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane is C=CCC1(SC)CCCCCCCCCCCCCCCCO1.
What is the InChIKey of 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane?
The InChIKey is BRAVORLDJKNYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40OS/c1-3-18-21(23-2)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-22-21/h3H,1,4-20H2,2H3.
What are the key properties of 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane?
2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane has a molecular weight of 340.62 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane is sourced from PubChem (CID 134871894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).