2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene

C17H28OS2 — CID 15052387

IUPAC2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene
SMILESCCCCCCCCc1cc(SC)c(OC)c(SC)c1
InChIInChI=1S/C17H28OS2/c1-5-6-7-8-9-10-11-14-12-15(19-3)17(18-2)16(13-14)20-4/h12-13H,5-11H2,1-4H3
InChIKeyPVXGUDSVCSTLLC-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.04
Rot. Bonds10

About 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene

2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene (PubChem CID 15052387) has the molecular formula C17H28OS2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene.

Molecular Properties

Compound Name2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene
PubChem CID15052387
Molecular FormulaC17H28OS2
Molecular Weight312.54 g/mol
Exact Mass312.16
IUPAC Name2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene
SMILESCCCCCCCCc1cc(SC)c(OC)c(SC)c1
InChIInChI=1S/C17H28OS2/c1-5-6-7-8-9-10-11-14-12-15(19-3)17(18-2)16(13-14)20-4/h12-13H,5-11H2,1-4H3
InChIKeyPVXGUDSVCSTLLC-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
3-(3-bromo-4-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117470282
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
4-(8-methoxyoctyl)-2,6-bis(methylsulfanyl)phenol
CID 15052400
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
2-bromo-1,3-dimethoxy-5-pentylbenzene
CID 14964361
2,6-dimethoxy-4-pentylphenol
CID 22625510

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene?
The IUPAC name of 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene (CID 15052387) is 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene.
What is the SMILES notation for 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene?
The canonical SMILES for 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene is CCCCCCCCc1cc(SC)c(OC)c(SC)c1.
What is the InChIKey of 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene?
The InChIKey is PVXGUDSVCSTLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS2/c1-5-6-7-8-9-10-11-14-12-15(19-3)17(18-2)16(13-14)20-4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene?
2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene has a molecular weight of 312.54 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-bis(methylsulfanyl)-5-octylbenzene is sourced from PubChem (CID 15052387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).