[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene

C18H20S2 — CID 11055703

IUPAC[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene
SMILESC/C(CSc1ccccc1)=C(\C)CSc1ccccc1
InChIInChI=1S/C18H20S2/c1-15(13-19-17-9-5-3-6-10-17)16(2)14-20-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b16-15-
InChIKeyVPTOIAAKYWTNHQ-NXVVXOECSA-N
MW300.49 g/mol
LogP5.91
Rot. Bonds6

About [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene

[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene (PubChem CID 11055703) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene
PubChem CID11055703
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene
SMILESC/C(CSc1ccccc1)=C(\C)CSc1ccccc1
InChIInChI=1S/C18H20S2/c1-15(13-19-17-9-5-3-6-10-17)16(2)14-20-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b16-15-
InChIKeyVPTOIAAKYWTNHQ-NXVVXOECSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene (CID 11055703) is [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene is C/C(CSc1ccccc1)=C(\C)CSc1ccccc1.
What is the InChIKey of [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene?
The InChIKey is VPTOIAAKYWTNHQ-NXVVXOECSA-N. The full InChI is InChI=1S/C18H20S2/c1-15(13-19-17-9-5-3-6-10-17)16(2)14-20-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b16-15-.
What are the key properties of [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene?
[(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene has a molecular weight of 300.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,3-dimethyl-4-phenylsulfanylbut-2-enyl]sulfanylbenzene is sourced from PubChem (CID 11055703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).