hexylsulfanylbenzene

C12H18S — CID 10012875

IUPAChexylsulfanylbenzene
SMILESCCCCCCSc1ccccc1
InChIInChI=1S/C12H18S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyDOHLZBMKORLTKE-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.36
Rot. Bonds6

About hexylsulfanylbenzene

hexylsulfanylbenzene (PubChem CID 10012875) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is hexylsulfanylbenzene.

Molecular Properties

Compound Namehexylsulfanylbenzene
PubChem CID10012875
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Namehexylsulfanylbenzene
SMILESCCCCCCSc1ccccc1
InChIInChI=1S/C12H18S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyDOHLZBMKORLTKE-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.36
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 hexylsulfanylbenzene?
The IUPAC name of hexylsulfanylbenzene (CID 10012875) is hexylsulfanylbenzene.
What is the SMILES notation for hexylsulfanylbenzene?
The canonical SMILES for hexylsulfanylbenzene is CCCCCCSc1ccccc1.
What is the InChIKey of hexylsulfanylbenzene?
The InChIKey is DOHLZBMKORLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexylsulfanylbenzene?
hexylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylsulfanylbenzene is sourced from PubChem (CID 10012875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).