[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene

C25H32S2 — CID 102121474

IUPAC[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene
SMILESCCCCCCCC1CC1(Sc1ccccc1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C25H32S2/c1-2-3-4-5-8-13-21-20-25(21,27-23-16-11-7-12-17-23)24(18-19-24)26-22-14-9-6-10-15-22/h6-7,9-12,14-17,21H,2-5,8,13,18-20H2,1H3
InChIKeyGGPVNXYWOXLNNO-UHFFFAOYSA-N
MW396.67 g/mol
LogP8.22
Rot. Bonds11

About [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene

[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene (PubChem CID 102121474) has the molecular formula C25H32S2 and a molecular weight of 396.67 g/mol. Its IUPAC name is [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene.

Molecular Properties

Compound Name[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene
PubChem CID102121474
Molecular FormulaC25H32S2
Molecular Weight396.67 g/mol
Exact Mass396.19
IUPAC Name[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene
SMILESCCCCCCCC1CC1(Sc1ccccc1)C1(Sc2ccccc2)CC1
InChIInChI=1S/C25H32S2/c1-2-3-4-5-8-13-21-20-25(21,27-23-16-11-7-12-17-23)24(18-19-24)26-22-14-9-6-10-15-22/h6-7,9-12,14-17,21H,2-5,8,13,18-20H2,1H3
InChIKeyGGPVNXYWOXLNNO-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-octylcyclopropyl)sulfanylbenzene
CID 12950451
2-pentadecyl-1-phenylcyclobutan-1-ol
CID 66721936
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
1,1-dichloro-2-octylcyclopropane
CID 10799099
(3R)-3-hexyl-4,4-diphenylcyclohexan-1-one
CID 57336731
(1-ethylcyclopropyl)sulfanylbenzene
CID 12836417
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
1,1-dibromo-2-octylcyclopropane
CID 2780238
(2R)-1,1-difluoro-2-octylcyclopropane
CID 122227717
[1-(benzenesulfonyl)-2-octylcyclopropyl]methyl-trimethylsilane
CID 10339768
nickel;octylsulfanylbenzene
CID 157277722
(2-butyl-1-phenoxycyclopropyl)oxybenzene
CID 11065916

Frequently Asked Questions

What is the IUPAC name of [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene?
The IUPAC name of [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene (CID 102121474) is [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene.
What is the SMILES notation for [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene?
The canonical SMILES for [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene is CCCCCCCC1CC1(Sc1ccccc1)C1(Sc2ccccc2)CC1.
What is the InChIKey of [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene?
The InChIKey is GGPVNXYWOXLNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32S2/c1-2-3-4-5-8-13-21-20-25(21,27-23-16-11-7-12-17-23)24(18-19-24)26-22-14-9-6-10-15-22/h6-7,9-12,14-17,21H,2-5,8,13,18-20H2,1H3.
What are the key properties of [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene?
[1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene has a molecular weight of 396.67 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-heptyl-1-phenylsulfanylcyclopropyl)cyclopropyl]sulfanylbenzene is sourced from PubChem (CID 102121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).