(1-octylcyclopropyl)sulfanylbenzene

C17H26S — CID 12950451

IUPAC(1-octylcyclopropyl)sulfanylbenzene
SMILESCCCCCCCCC1(Sc2ccccc2)CC1
InChIInChI=1S/C17H26S/c1-2-3-4-5-6-10-13-17(14-15-17)18-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyWUMKJXSUQIMZAJ-UHFFFAOYSA-N
MW262.46 g/mol
LogP6.06
Rot. Bonds9

About (1-octylcyclopropyl)sulfanylbenzene

(1-octylcyclopropyl)sulfanylbenzene (PubChem CID 12950451) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is (1-octylcyclopropyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-octylcyclopropyl)sulfanylbenzene
PubChem CID12950451
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name(1-octylcyclopropyl)sulfanylbenzene
SMILESCCCCCCCCC1(Sc2ccccc2)CC1
InChIInChI=1S/C17H26S/c1-2-3-4-5-6-10-13-17(14-15-17)18-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyWUMKJXSUQIMZAJ-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 56.06
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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Related Compounds

[1-(3-bromopropyl)cyclopropyl]sulfanylbenzene
CID 121011781
(1-ethylcyclopropyl)sulfanylbenzene
CID 12836417
[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene
CID 102121474
1,1-difluoroheptylsulfanylbenzene
CID 145149391
N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine
CID 115718486
nickel;octylsulfanylbenzene
CID 157277722
(1-octylcyclohexyl)methylbenzene
CID 90738886
dihexyl-(phenyldisulfanyl)phosphane
CID 141103524
1,1'-biphenyl;hexadecane
CID 173308514
(2R)-2-nonyl-2-(phenylmethoxymethyl)oxirane
CID 15293543
[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene
CID 57111746
(1-octylsulfanylcyclopentyl)methylbenzene
CID 4521239

Frequently Asked Questions

What is the IUPAC name of (1-octylcyclopropyl)sulfanylbenzene?
The IUPAC name of (1-octylcyclopropyl)sulfanylbenzene (CID 12950451) is (1-octylcyclopropyl)sulfanylbenzene.
What is the SMILES notation for (1-octylcyclopropyl)sulfanylbenzene?
The canonical SMILES for (1-octylcyclopropyl)sulfanylbenzene is CCCCCCCCC1(Sc2ccccc2)CC1.
What is the InChIKey of (1-octylcyclopropyl)sulfanylbenzene?
The InChIKey is WUMKJXSUQIMZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-2-3-4-5-6-10-13-17(14-15-17)18-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3.
What are the key properties of (1-octylcyclopropyl)sulfanylbenzene?
(1-octylcyclopropyl)sulfanylbenzene has a molecular weight of 262.46 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylcyclopropyl)sulfanylbenzene is sourced from PubChem (CID 12950451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).