1,3-dimethyl-5-pentylsulfanylbenzene

C13H20S — CID 129164291

IUPAC1,3-dimethyl-5-pentylsulfanylbenzene
SMILESCCCCCSc1cc(C)cc(C)c1
InChIInChI=1S/C13H20S/c1-4-5-6-7-14-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyRGDMTRUVVBSTEI-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.59
Rot. Bonds5

About 1,3-dimethyl-5-pentylsulfanylbenzene

1,3-dimethyl-5-pentylsulfanylbenzene (PubChem CID 129164291) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-pentylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-pentylsulfanylbenzene
PubChem CID129164291
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name1,3-dimethyl-5-pentylsulfanylbenzene
SMILESCCCCCSc1cc(C)cc(C)c1
InChIInChI=1S/C13H20S/c1-4-5-6-7-14-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3
InChIKeyRGDMTRUVVBSTEI-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.59
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 1,3-dimethyl-5-pentylsulfanylbenzene?
The IUPAC name of 1,3-dimethyl-5-pentylsulfanylbenzene (CID 129164291) is 1,3-dimethyl-5-pentylsulfanylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-pentylsulfanylbenzene?
The canonical SMILES for 1,3-dimethyl-5-pentylsulfanylbenzene is CCCCCSc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-pentylsulfanylbenzene?
The InChIKey is RGDMTRUVVBSTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-4-5-6-7-14-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-pentylsulfanylbenzene?
1,3-dimethyl-5-pentylsulfanylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-pentylsulfanylbenzene is sourced from PubChem (CID 129164291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).