(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene

C19H22S2 — CID 565452

IUPAC(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene
SMILESCC(C)C1CCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22S2/c1-15(2)18-13-14-19(18,20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyKYYUDDGEKRJBLV-UHFFFAOYSA-N
MW314.52 g/mol
LogP6.33
Rot. Bonds5

About (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene

(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene (PubChem CID 565452) has the molecular formula C19H22S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene
PubChem CID565452
Molecular FormulaC19H22S2
Molecular Weight314.52 g/mol
Exact Mass314.12
IUPAC Name(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene
SMILESCC(C)C1CCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H22S2/c1-15(2)18-13-14-19(18,20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3
InChIKeyKYYUDDGEKRJBLV-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-cyclopropylcyclopropyl)sulfanylbenzene
CID 10774057
cyclohexyl-(1-phenylsulfanylcyclopropyl)methanol
CID 15937221
(1-ethylcyclopropyl)sulfanylbenzene
CID 12836417
dimethyl-(1-phenylethyl)-(1-phenylsulfanylcyclopropyl)silane
CID 10881527
2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
CID 102078346
2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one
CID 134987716
N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine
CID 115718486
(1-ethenylcyclobutyl)sulfanylbenzene
CID 15882644
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
CID 11428732
benzyl-dimethyl-(1-phenylsulfanylcyclopropyl)silane
CID 15262973
isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane
CID 174366008
[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
CID 14968769

Frequently Asked Questions

What is the IUPAC name of (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene?
The IUPAC name of (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene (CID 565452) is (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene.
What is the SMILES notation for (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene?
The canonical SMILES for (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene is CC(C)C1CCC1(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene?
The InChIKey is KYYUDDGEKRJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S2/c1-15(2)18-13-14-19(18,20-16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3.
What are the key properties of (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene?
(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene has a molecular weight of 314.52 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene is sourced from PubChem (CID 565452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).