hexylsulfanylmethylbenzene

C13H20S — CID 10998253

IUPAChexylsulfanylmethylbenzene
SMILESCCCCCCSCc1ccccc1
InChIInChI=1S/C13H20S/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyIUWJHEHHSGOENJ-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.50
Rot. Bonds7

About hexylsulfanylmethylbenzene

hexylsulfanylmethylbenzene (PubChem CID 10998253) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is hexylsulfanylmethylbenzene.

Molecular Properties

Compound Namehexylsulfanylmethylbenzene
PubChem CID10998253
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Namehexylsulfanylmethylbenzene
SMILESCCCCCCSCc1ccccc1
InChIInChI=1S/C13H20S/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyIUWJHEHHSGOENJ-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.50
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 hexylsulfanylmethylbenzene?
The IUPAC name of hexylsulfanylmethylbenzene (CID 10998253) is hexylsulfanylmethylbenzene.
What is the SMILES notation for hexylsulfanylmethylbenzene?
The canonical SMILES for hexylsulfanylmethylbenzene is CCCCCCSCc1ccccc1.
What is the InChIKey of hexylsulfanylmethylbenzene?
The InChIKey is IUWJHEHHSGOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexylsulfanylmethylbenzene?
hexylsulfanylmethylbenzene has a molecular weight of 208.37 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylsulfanylmethylbenzene is sourced from PubChem (CID 10998253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).