2-methylsulfanyl-2-prop-2-enyloxepane

C10H18OS — CID 14681298

IUPAC2-methylsulfanyl-2-prop-2-enyloxepane
SMILESC=CCC1(SC)CCCCCO1
InChIInChI=1S/C10H18OS/c1-3-7-10(12-2)8-5-4-6-9-11-10/h3H,1,4-9H2,2H3
InChIKeyNTURGJUUQJMRFL-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.21
Rot. Bonds3

About 2-methylsulfanyl-2-prop-2-enyloxepane

2-methylsulfanyl-2-prop-2-enyloxepane (PubChem CID 14681298) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-methylsulfanyl-2-prop-2-enyloxepane.

Molecular Properties

Compound Name2-methylsulfanyl-2-prop-2-enyloxepane
PubChem CID14681298
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-methylsulfanyl-2-prop-2-enyloxepane
SMILESC=CCC1(SC)CCCCCO1
InChIInChI=1S/C10H18OS/c1-3-7-10(12-2)8-5-4-6-9-11-10/h3H,1,4-9H2,2H3
InChIKeyNTURGJUUQJMRFL-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.21
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-enyloxonane
CID 14681301
2-Methylsulfanyl-2-prop-2-enyl-oxacycloheptadecane
CID 14681314
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
2-(Nonoxymethyl)-2,3-dihydrothiophene
CID 91232222
2-(Heptoxymethyl)-2,3-dihydrothiophene
CID 91304634
2-(Octoxymethyl)-2,3-dihydrothiophene
CID 91418087
(4R,5R)-4-methoxy-5-methylsulfanylnon-1-ene
CID 10262277
(4S,5R)-4-methoxy-5-methylsulfanylnon-1-ene
CID 10420405
4-(Methylsulfanylmethoxy)undec-1-ene
CID 15324986
(4S,5S)-4-methoxy-5-methylsulfanylnon-1-ene
CID 101641098

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-prop-2-enyloxepane?
The IUPAC name of 2-methylsulfanyl-2-prop-2-enyloxepane (CID 14681298) is 2-methylsulfanyl-2-prop-2-enyloxepane.
What is the SMILES notation for 2-methylsulfanyl-2-prop-2-enyloxepane?
The canonical SMILES for 2-methylsulfanyl-2-prop-2-enyloxepane is C=CCC1(SC)CCCCCO1.
What is the InChIKey of 2-methylsulfanyl-2-prop-2-enyloxepane?
The InChIKey is NTURGJUUQJMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-7-10(12-2)8-5-4-6-9-11-10/h3H,1,4-9H2,2H3.
What are the key properties of 2-methylsulfanyl-2-prop-2-enyloxepane?
2-methylsulfanyl-2-prop-2-enyloxepane has a molecular weight of 186.32 g/mol, XLogP of 3.21, 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-enyloxepane is sourced from PubChem (CID 14681298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).