1-methoxy-4-(octylsulfanylmethyl)benzene

C16H26OS — CID 10825679

IUPAC1-methoxy-4-(octylsulfanylmethyl)benzene
SMILESCCCCCCCCSCc1ccc(OC)cc1
InChIInChI=1S/C16H26OS/c1-3-4-5-6-7-8-13-18-14-15-9-11-16(17-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3
InChIKeyWVNHCLMOAFVQNJ-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.29
Rot. Bonds10

About 1-methoxy-4-(octylsulfanylmethyl)benzene

1-methoxy-4-(octylsulfanylmethyl)benzene (PubChem CID 10825679) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-methoxy-4-(octylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(octylsulfanylmethyl)benzene
PubChem CID10825679
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name1-methoxy-4-(octylsulfanylmethyl)benzene
SMILESCCCCCCCCSCc1ccc(OC)cc1
InChIInChI=1S/C16H26OS/c1-3-4-5-6-7-8-13-18-14-15-9-11-16(17-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3
InChIKeyWVNHCLMOAFVQNJ-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(octylsulfanylmethyl)benzene?
The IUPAC name of 1-methoxy-4-(octylsulfanylmethyl)benzene (CID 10825679) is 1-methoxy-4-(octylsulfanylmethyl)benzene.
What is the SMILES notation for 1-methoxy-4-(octylsulfanylmethyl)benzene?
The canonical SMILES for 1-methoxy-4-(octylsulfanylmethyl)benzene is CCCCCCCCSCc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-(octylsulfanylmethyl)benzene?
The InChIKey is WVNHCLMOAFVQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-3-4-5-6-7-8-13-18-14-15-9-11-16(17-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of 1-methoxy-4-(octylsulfanylmethyl)benzene?
1-methoxy-4-(octylsulfanylmethyl)benzene has a molecular weight of 266.45 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(octylsulfanylmethyl)benzene is sourced from PubChem (CID 10825679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).