1-methoxypentadecylsulfanylbenzene

C22H38OS — CID 13215949

IUPAC1-methoxypentadecylsulfanylbenzene
SMILESCCCCCCCCCCCCCCC(OC)Sc1ccccc1
InChIInChI=1S/C22H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23-2)24-21-18-15-14-16-19-21/h14-16,18-19,22H,3-13,17,20H2,1-2H3
InChIKeySNNNYBRCKIVJBI-UHFFFAOYSA-N
MW350.61 g/mol
LogP7.84
Rot. Bonds16

About 1-methoxypentadecylsulfanylbenzene

1-methoxypentadecylsulfanylbenzene (PubChem CID 13215949) has the molecular formula C22H38OS and a molecular weight of 350.61 g/mol. Its IUPAC name is 1-methoxypentadecylsulfanylbenzene.

Molecular Properties

Compound Name1-methoxypentadecylsulfanylbenzene
PubChem CID13215949
Molecular FormulaC22H38OS
Molecular Weight350.61 g/mol
Exact Mass350.26
IUPAC Name1-methoxypentadecylsulfanylbenzene
SMILESCCCCCCCCCCCCCCC(OC)Sc1ccccc1
InChIInChI=1S/C22H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23-2)24-21-18-15-14-16-19-21/h14-16,18-19,22H,3-13,17,20H2,1-2H3
InChIKeySNNNYBRCKIVJBI-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypentadecylsulfanylbenzene?
The IUPAC name of 1-methoxypentadecylsulfanylbenzene (CID 13215949) is 1-methoxypentadecylsulfanylbenzene.
What is the SMILES notation for 1-methoxypentadecylsulfanylbenzene?
The canonical SMILES for 1-methoxypentadecylsulfanylbenzene is CCCCCCCCCCCCCCC(OC)Sc1ccccc1.
What is the InChIKey of 1-methoxypentadecylsulfanylbenzene?
The InChIKey is SNNNYBRCKIVJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23-2)24-21-18-15-14-16-19-21/h14-16,18-19,22H,3-13,17,20H2,1-2H3.
What are the key properties of 1-methoxypentadecylsulfanylbenzene?
1-methoxypentadecylsulfanylbenzene has a molecular weight of 350.61 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypentadecylsulfanylbenzene is sourced from PubChem (CID 13215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).