3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one

C22H22OS2 — CID 15363477

IUPAC3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(=C(SCc2ccccc2)SCc2ccccc2)C2CCC1C2
InChIInChI=1S/C22H22OS2/c23-21-19-12-11-18(13-19)20(21)22(24-14-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyBPLZRHZGJWVFCF-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.06
Rot. Bonds6

About 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one

3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 15363477) has the molecular formula C22H22OS2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID15363477
Molecular FormulaC22H22OS2
Molecular Weight366.55 g/mol
Exact Mass366.11
IUPAC Name3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(=C(SCc2ccccc2)SCc2ccccc2)C2CCC1C2
InChIInChI=1S/C22H22OS2/c23-21-19-12-11-18(13-19)20(21)22(24-14-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
InChIKeyBPLZRHZGJWVFCF-UHFFFAOYSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfanylmethyl)-5-cyclopropyl-4-hydroxy-1H-imidazol-2-one
CID 90920142
cyclohexyl benzylsulfanylformate
CID 14740472
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
(1S,4S)-3,3-dibenzylbicyclo[2.2.1]heptan-2-one
CID 98516588
cyclopropylsulfanylmethylbenzene
CID 12820210
S-benzyl N-(oxomethylidene)carbamothioate
CID 12673105
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
(Z)-1-benzylsulfanyl-N-methyl-2-(methylideneamino)-2-phenylethenamine;cyclopropylbenzene
CID 143726733
potassium 1-benzylsulfanyl-2-nitroethenethiol
CID 74086896

Frequently Asked Questions

What is the IUPAC name of 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one (CID 15363477) is 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one is O=C1C(=C(SCc2ccccc2)SCc2ccccc2)C2CCC1C2.
What is the InChIKey of 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is BPLZRHZGJWVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22OS2/c23-21-19-12-11-18(13-19)20(21)22(24-14-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2.
What are the key properties of 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one?
3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 366.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(benzylsulfanyl)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 15363477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).