2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane

C17H24O2S — CID 101184332

IUPAC2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane
SMILESC=C(CCC1CCCCC(OC)O1)Sc1ccccc1
InChIInChI=1S/C17H24O2S/c1-14(20-16-9-4-3-5-10-16)12-13-15-8-6-7-11-17(18-2)19-15/h3-5,9-10,15,17H,1,6-8,11-13H2,2H3
InChIKeyKHDJSCWTJFCZJB-UHFFFAOYSA-N
MW292.44 g/mol
LogP5.00
Rot. Bonds6

About 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane

2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane (PubChem CID 101184332) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane.

Molecular Properties

Compound Name2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane
PubChem CID101184332
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane
SMILESC=C(CCC1CCCCC(OC)O1)Sc1ccccc1
InChIInChI=1S/C17H24O2S/c1-14(20-16-9-4-3-5-10-16)12-13-15-8-6-7-11-17(18-2)19-15/h3-5,9-10,15,17H,1,6-8,11-13H2,2H3
InChIKeyKHDJSCWTJFCZJB-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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16-(2-Methoxyethoxymethoxy)hexadec-1-ynylsulfanylbenzene
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2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
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(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
1,1-Di(propan-2-yloxy)propan-2-ylsulfanylbenzene
CID 10084415
1,1-Dimethoxyhexan-2-ylsulfanylbenzene
CID 86167557
[(3R)-3-methoxydecyl]sulfanylbenzene
CID 11323474
Decan-3-yl phenylsulfanylformate
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CID 22842163
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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane?
The IUPAC name of 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane (CID 101184332) is 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane.
What is the SMILES notation for 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane?
The canonical SMILES for 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane is C=C(CCC1CCCCC(OC)O1)Sc1ccccc1.
What is the InChIKey of 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane?
The InChIKey is KHDJSCWTJFCZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-14(20-16-9-4-3-5-10-16)12-13-15-8-6-7-11-17(18-2)19-15/h3-5,9-10,15,17H,1,6-8,11-13H2,2H3.
What are the key properties of 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane?
2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane has a molecular weight of 292.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-(3-phenylsulfanylbut-3-enyl)oxepane is sourced from PubChem (CID 101184332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).