1,3-dimethyl-2-octadecylsulfanylbenzene

C26H46S — CID 10091815

IUPAC1,3-dimethyl-2-octadecylsulfanylbenzene
SMILESCCCCCCCCCCCCCCCCCCSc1c(C)cccc1C
InChIInChI=1S/C26H46S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyOHJDPPOUJFITMU-UHFFFAOYSA-N
MW390.72 g/mol
LogP9.66
Rot. Bonds18

About 1,3-dimethyl-2-octadecylsulfanylbenzene

1,3-dimethyl-2-octadecylsulfanylbenzene (PubChem CID 10091815) has the molecular formula C26H46S and a molecular weight of 390.72 g/mol. Its IUPAC name is 1,3-dimethyl-2-octadecylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-octadecylsulfanylbenzene
PubChem CID10091815
Molecular FormulaC26H46S
Molecular Weight390.72 g/mol
Exact Mass390.33
IUPAC Name1,3-dimethyl-2-octadecylsulfanylbenzene
SMILESCCCCCCCCCCCCCCCCCCSc1c(C)cccc1C
InChIInChI=1S/C26H46S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyOHJDPPOUJFITMU-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.72
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-octadecylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-octadecylsulfanylbenzene?
The IUPAC name of 1,3-dimethyl-2-octadecylsulfanylbenzene (CID 10091815) is 1,3-dimethyl-2-octadecylsulfanylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-octadecylsulfanylbenzene?
The canonical SMILES for 1,3-dimethyl-2-octadecylsulfanylbenzene is CCCCCCCCCCCCCCCCCCSc1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-octadecylsulfanylbenzene?
The InChIKey is OHJDPPOUJFITMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-octadecylsulfanylbenzene?
1,3-dimethyl-2-octadecylsulfanylbenzene has a molecular weight of 390.72 g/mol, XLogP of 9.66, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-octadecylsulfanylbenzene is sourced from PubChem (CID 10091815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).