1-butylsulfanylnaphthalene

C14H16S — CID 14493160

IUPAC1-butylsulfanylnaphthalene
SMILESCCCCSc1cccc2ccccc12
InChIInChI=1S/C14H16S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
InChIKeyHTXWHKJWSFNHKM-UHFFFAOYSA-N
MW216.35 g/mol
LogP4.73
Rot. Bonds4

About 1-butylsulfanylnaphthalene

1-butylsulfanylnaphthalene (PubChem CID 14493160) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-butylsulfanylnaphthalene.

Molecular Properties

Compound Name1-butylsulfanylnaphthalene
PubChem CID14493160
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name1-butylsulfanylnaphthalene
SMILESCCCCSc1cccc2ccccc12
InChIInChI=1S/C14H16S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
InChIKeyHTXWHKJWSFNHKM-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.73
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-butylsulfanylnaphthalene?
The IUPAC name of 1-butylsulfanylnaphthalene (CID 14493160) is 1-butylsulfanylnaphthalene.
What is the SMILES notation for 1-butylsulfanylnaphthalene?
The canonical SMILES for 1-butylsulfanylnaphthalene is CCCCSc1cccc2ccccc12.
What is the InChIKey of 1-butylsulfanylnaphthalene?
The InChIKey is HTXWHKJWSFNHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S/c1-2-3-11-15-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3.
What are the key properties of 1-butylsulfanylnaphthalene?
1-butylsulfanylnaphthalene has a molecular weight of 216.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylnaphthalene is sourced from PubChem (CID 14493160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).