2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane

C20H38OS — CID 14681314

IUPAC2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
SMILESC=CCC1(SC)CCCCCCCCCCCCCCCO1
InChIInChI=1S/C20H38OS/c1-3-17-20(22-2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21-20/h3H,1,4-19H2,2H3
InChIKeyHYOIZQPRONPNRM-UHFFFAOYSA-N
MW326.59 g/mol
LogP7.11
Rot. Bonds3

About 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane

2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane (PubChem CID 14681314) has the molecular formula C20H38OS and a molecular weight of 326.59 g/mol. Its IUPAC name is 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane.

Molecular Properties

Compound Name2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
PubChem CID14681314
Molecular FormulaC20H38OS
Molecular Weight326.59 g/mol
Exact Mass326.26
IUPAC Name2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
SMILESC=CCC1(SC)CCCCCCCCCCCCCCCO1
InChIInChI=1S/C20H38OS/c1-3-17-20(22-2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21-20/h3H,1,4-19H2,2H3
InChIKeyHYOIZQPRONPNRM-UHFFFAOYSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 57.11
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-enyloxocane
CID 86241841
2-Methylsulfanyl-2-prop-2-enyl-oxacyclooctadecane
CID 134871894
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-oxacycloheptadecane?
The IUPAC name of 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane (CID 14681314) is 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane.
What is the SMILES notation for 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane?
The canonical SMILES for 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane is C=CCC1(SC)CCCCCCCCCCCCCCCO1.
What is the InChIKey of 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane?
The InChIKey is HYOIZQPRONPNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38OS/c1-3-17-20(22-2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-21-20/h3H,1,4-19H2,2H3.
What are the key properties of 2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane?
2-methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane has a molecular weight of 326.59 g/mol, XLogP of 7.11, 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-oxacycloheptadecane is sourced from PubChem (CID 14681314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).