heptan-3-yloxysulfanylbenzene

C13H20OS — CID 15445018

IUPACheptan-3-yloxysulfanylbenzene
SMILESCCCCC(CC)OSc1ccccc1
InChIInChI=1S/C13H20OS/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyJOMHIFNNBLYEGL-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.68
Rot. Bonds7

About heptan-3-yloxysulfanylbenzene

heptan-3-yloxysulfanylbenzene (PubChem CID 15445018) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is heptan-3-yloxysulfanylbenzene.

Molecular Properties

Compound Nameheptan-3-yloxysulfanylbenzene
PubChem CID15445018
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Nameheptan-3-yloxysulfanylbenzene
SMILESCCCCC(CC)OSc1ccccc1
InChIInChI=1S/C13H20OS/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyJOMHIFNNBLYEGL-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
CID 11002050
pentoxysulfanylbenzene
CID 10921472
heptan-3-yl benzenesulfonate
CID 89440387
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
1,2-di(octan-3-yloxy)benzene
CID 168861859
pentadecan-3-ylsulfanylbenzene
CID 22237783
1-(2-phenylsulfanylphenyl)pentan-1-amine
CID 58625272
2-bromohexylsulfanylbenzene
CID 15892245
undecan-6-yloxybenzene
CID 130316504
(8-butyltetradecan-7-yldisulfanyl)benzene
CID 166789211
octan-3-yl benzoate
CID 12820016
butyl-oxo-phenylsulfanyloxyphosphanium
CID 175377356

Frequently Asked Questions

What is the IUPAC name of heptan-3-yloxysulfanylbenzene?
The IUPAC name of heptan-3-yloxysulfanylbenzene (CID 15445018) is heptan-3-yloxysulfanylbenzene.
What is the SMILES notation for heptan-3-yloxysulfanylbenzene?
The canonical SMILES for heptan-3-yloxysulfanylbenzene is CCCCC(CC)OSc1ccccc1.
What is the InChIKey of heptan-3-yloxysulfanylbenzene?
The InChIKey is JOMHIFNNBLYEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h6-8,10-12H,3-5,9H2,1-2H3.
What are the key properties of heptan-3-yloxysulfanylbenzene?
heptan-3-yloxysulfanylbenzene has a molecular weight of 224.37 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yloxysulfanylbenzene is sourced from PubChem (CID 15445018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).