hexadecylsulfanylmethylbenzene

C23H40S — CID 13427895

IUPAChexadecylsulfanylmethylbenzene
SMILESCCCCCCCCCCCCCCCCSCc1ccccc1
InChIInChI=1S/C23H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyTYNYPJSVDYSKLO-UHFFFAOYSA-N
MW348.64 g/mol
LogP8.40
Rot. Bonds17

About hexadecylsulfanylmethylbenzene

hexadecylsulfanylmethylbenzene (PubChem CID 13427895) has the molecular formula C23H40S and a molecular weight of 348.64 g/mol. Its IUPAC name is hexadecylsulfanylmethylbenzene.

Molecular Properties

Compound Namehexadecylsulfanylmethylbenzene
PubChem CID13427895
Molecular FormulaC23H40S
Molecular Weight348.64 g/mol
Exact Mass348.29
IUPAC Namehexadecylsulfanylmethylbenzene
SMILESCCCCCCCCCCCCCCCCSCc1ccccc1
InChIInChI=1S/C23H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyTYNYPJSVDYSKLO-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.64
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 hexadecylsulfanylmethylbenzene?
The IUPAC name of hexadecylsulfanylmethylbenzene (CID 13427895) is hexadecylsulfanylmethylbenzene.
What is the SMILES notation for hexadecylsulfanylmethylbenzene?
The canonical SMILES for hexadecylsulfanylmethylbenzene is CCCCCCCCCCCCCCCCSCc1ccccc1.
What is the InChIKey of hexadecylsulfanylmethylbenzene?
The InChIKey is TYNYPJSVDYSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3.
What are the key properties of hexadecylsulfanylmethylbenzene?
hexadecylsulfanylmethylbenzene has a molecular weight of 348.64 g/mol, XLogP of 8.40, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecylsulfanylmethylbenzene is sourced from PubChem (CID 13427895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).