6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene

C18H24OS2 — CID 53254724

IUPAC6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCOc1cccc(CCC2=C(C)CCCC23SCCS3)c1
InChIInChI=1S/C18H24OS2/c1-14-5-4-10-18(20-11-12-21-18)17(14)9-8-15-6-3-7-16(13-15)19-2/h3,6-7,13H,4-5,8-12H2,1-2H3
InChIKeyKBUFBZHDKAEGCX-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.30
Rot. Bonds4

About 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene

6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (PubChem CID 53254724) has the molecular formula C18H24OS2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
PubChem CID53254724
Molecular FormulaC18H24OS2
Molecular Weight320.52 g/mol
Exact Mass320.13
IUPAC Name6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
SMILESCOc1cccc(CCC2=C(C)CCCC23SCCS3)c1
InChIInChI=1S/C18H24OS2/c1-14-5-4-10-18(20-11-12-21-18)17(14)9-8-15-6-3-7-16(13-15)19-2/h3,6-7,13H,4-5,8-12H2,1-2H3
InChIKeyKBUFBZHDKAEGCX-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methoxyphenyl)ethyl]cyclopentan-1-amine
CID 67382706
1-methoxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]benzene
CID 71582227
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063
1-methoxy-3-propylbenzene
CID 14270128
N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832131
1-[2-(3-methoxyphenyl)ethyl]cyclohexane-1-carbaldehyde
CID 10586534
2-(1-aminocyclobutyl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 103808810
1-[3-(2-ethenyl-2-methylcyclopentylidene)propyl]-3-methoxybenzene
CID 71380168
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
[5-[2-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 95459878
[(3R)-3-[2-(3-methoxyphenyl)ethyl]-3-methylcyclohexen-1-yl]oxy-trimethylsilane
CID 101207669
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The IUPAC name of 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene (CID 53254724) is 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene.
What is the SMILES notation for 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The canonical SMILES for 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is COc1cccc(CCC2=C(C)CCCC23SCCS3)c1.
What is the InChIKey of 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
The InChIKey is KBUFBZHDKAEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24OS2/c1-14-5-4-10-18(20-11-12-21-18)17(14)9-8-15-6-3-7-16(13-15)19-2/h3,6-7,13H,4-5,8-12H2,1-2H3.
What are the key properties of 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene?
6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene has a molecular weight of 320.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxyphenyl)ethyl]-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene is sourced from PubChem (CID 53254724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).