2-(4-propoxybutyl)thianthrene

C19H22OS2 — CID 123271668

IUPAC2-(4-propoxybutyl)thianthrene
SMILESCCCOCCCCc1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C19H22OS2/c1-2-12-20-13-6-5-7-15-10-11-18-19(14-15)22-17-9-4-3-8-16(17)21-18/h3-4,8-11,14H,2,5-7,12-13H2,1H3
InChIKeyOJCSQEPYZTUVOC-UHFFFAOYSA-N
MW330.52 g/mol
LogP6.05
Rot. Bonds7

About 2-(4-propoxybutyl)thianthrene

2-(4-propoxybutyl)thianthrene (PubChem CID 123271668) has the molecular formula C19H22OS2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 2-(4-propoxybutyl)thianthrene.

Molecular Properties

Compound Name2-(4-propoxybutyl)thianthrene
PubChem CID123271668
Molecular FormulaC19H22OS2
Molecular Weight330.52 g/mol
Exact Mass330.11
IUPAC Name2-(4-propoxybutyl)thianthrene
SMILESCCCOCCCCc1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C19H22OS2/c1-2-12-20-13-6-5-7-15-10-11-18-19(14-15)22-17-9-4-3-8-16(17)21-18/h3-4,8-11,14H,2,5-7,12-13H2,1H3
InChIKeyOJCSQEPYZTUVOC-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
4-(5-propoxypentyl)phenol
CID 175182886
10-butoxydecylbenzene
CID 151496754
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
carbanide;4-heptoxybutylbenzene
CID 158344773
4-heptoxybutylbenzene;methane
CID 158099440
2-pentyl-9,10-bis(propoxymethoxy)anthracene
CID 152708023
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
3-decoxypropylbenzene
CID 150065328
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxybutyl)thianthrene?
The IUPAC name of 2-(4-propoxybutyl)thianthrene (CID 123271668) is 2-(4-propoxybutyl)thianthrene.
What is the SMILES notation for 2-(4-propoxybutyl)thianthrene?
The canonical SMILES for 2-(4-propoxybutyl)thianthrene is CCCOCCCCc1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of 2-(4-propoxybutyl)thianthrene?
The InChIKey is OJCSQEPYZTUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS2/c1-2-12-20-13-6-5-7-15-10-11-18-19(14-15)22-17-9-4-3-8-16(17)21-18/h3-4,8-11,14H,2,5-7,12-13H2,1H3.
What are the key properties of 2-(4-propoxybutyl)thianthrene?
2-(4-propoxybutyl)thianthrene has a molecular weight of 330.52 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxybutyl)thianthrene is sourced from PubChem (CID 123271668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).