dodecylsulfanylbenzene

C18H30S — CID 10016411

IUPACdodecylsulfanylbenzene
SMILESCCCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyDYKXULDWCTXIQX-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.70
Rot. Bonds12

About dodecylsulfanylbenzene

dodecylsulfanylbenzene (PubChem CID 10016411) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is dodecylsulfanylbenzene.

Molecular Properties

Compound Namedodecylsulfanylbenzene
PubChem CID10016411
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Namedodecylsulfanylbenzene
SMILESCCCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyDYKXULDWCTXIQX-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.70
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 dodecylsulfanylbenzene?
The IUPAC name of dodecylsulfanylbenzene (CID 10016411) is dodecylsulfanylbenzene.
What is the SMILES notation for dodecylsulfanylbenzene?
The canonical SMILES for dodecylsulfanylbenzene is CCCCCCCCCCCCSc1ccccc1.
What is the InChIKey of dodecylsulfanylbenzene?
The InChIKey is DYKXULDWCTXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of dodecylsulfanylbenzene?
dodecylsulfanylbenzene has a molecular weight of 278.50 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanylbenzene is sourced from PubChem (CID 10016411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).