[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene

C19H20S2 — CID 10662954

IUPAC[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
SMILESc1ccc(SCC2=C(CSc3ccccc3)CCC2)cc1
InChIInChI=1S/C19H20S2/c1-3-10-18(11-4-1)20-14-16-8-7-9-17(16)15-21-19-12-5-2-6-13-19/h1-6,10-13H,7-9,14-15H2
InChIKeyKUJQKZYGKUJHJG-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.05
Rot. Bonds6

About [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene

[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene (PubChem CID 10662954) has the molecular formula C19H20S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene.

Molecular Properties

Compound Name[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
PubChem CID10662954
Molecular FormulaC19H20S2
Molecular Weight312.50 g/mol
Exact Mass312.10
IUPAC Name[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
SMILESc1ccc(SCC2=C(CSc3ccccc3)CCC2)cc1
InChIInChI=1S/C19H20S2/c1-3-10-18(11-4-1)20-14-16-8-7-9-17(16)15-21-19-12-5-2-6-13-19/h1-6,10-13H,7-9,14-15H2
InChIKeyKUJQKZYGKUJHJG-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(phenylsulfanylmethyl)pyrrole
CID 14249542
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
cyclopropylmethylsulfanylbenzene
CID 579222
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273
ethylsulfanylbenzene;dihydrochloride
CID 18353835
tetrakis(phenylsulfanylmethyl)germane
CID 102160628
1-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 13448038
4-(phenylsulfanylmethyl)azepane
CID 105478503

Frequently Asked Questions

What is the IUPAC name of [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene?
The IUPAC name of [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene (CID 10662954) is [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene.
What is the SMILES notation for [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene?
The canonical SMILES for [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene is c1ccc(SCC2=C(CSc3ccccc3)CCC2)cc1.
What is the InChIKey of [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene?
The InChIKey is KUJQKZYGKUJHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20S2/c1-3-10-18(11-4-1)20-14-16-8-7-9-17(16)15-21-19-12-5-2-6-13-19/h1-6,10-13H,7-9,14-15H2.
What are the key properties of [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene?
[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene has a molecular weight of 312.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene is sourced from PubChem (CID 10662954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).