dodecylsulfanylmethylbenzene

C19H32S — CID 10108410

IUPACdodecylsulfanylmethylbenzene
SMILESCCCCCCCCCCCCSCc1ccccc1
InChIInChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyLUTSYJNJGABBTD-UHFFFAOYSA-N
MW292.53 g/mol
LogP6.84
Rot. Bonds13

About dodecylsulfanylmethylbenzene

dodecylsulfanylmethylbenzene (PubChem CID 10108410) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is dodecylsulfanylmethylbenzene.

Molecular Properties

Compound Namedodecylsulfanylmethylbenzene
PubChem CID10108410
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Namedodecylsulfanylmethylbenzene
SMILESCCCCCCCCCCCCSCc1ccccc1
InChIInChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyLUTSYJNJGABBTD-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 56.84
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 dodecylsulfanylmethylbenzene?
The IUPAC name of dodecylsulfanylmethylbenzene (CID 10108410) is dodecylsulfanylmethylbenzene.
What is the SMILES notation for dodecylsulfanylmethylbenzene?
The canonical SMILES for dodecylsulfanylmethylbenzene is CCCCCCCCCCCCSCc1ccccc1.
What is the InChIKey of dodecylsulfanylmethylbenzene?
The InChIKey is LUTSYJNJGABBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3.
What are the key properties of dodecylsulfanylmethylbenzene?
dodecylsulfanylmethylbenzene has a molecular weight of 292.53 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanylmethylbenzene is sourced from PubChem (CID 10108410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).