ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium

C15H23S+ — CID 145376903

IUPACethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium
SMILESC/C=C(\C=C/CC)[SH+]c1ccccc1.CC
InChIInChI=1S/C13H16S.C2H6/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13;1-2/h4-11H,3H2,1-2H3;1-2H3/p+1/b9-5-,12-4+;
InChIKeyBKMAMFNBXFNDKN-NFVJVIJNSA-O
MW235.42 g/mol
LogP4.76
Rot. Bonds4

About ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium

ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium (PubChem CID 145376903) has the molecular formula C15H23S+ and a molecular weight of 235.42 g/mol. Its IUPAC name is ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium.

Molecular Properties

Compound Nameethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium
PubChem CID145376903
Molecular FormulaC15H23S+
Molecular Weight235.42 g/mol
Exact Mass235.15
IUPAC Nameethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium
SMILESC/C=C(\C=C/CC)[SH+]c1ccccc1.CC
InChIInChI=1S/C13H16S.C2H6/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13;1-2/h4-11H,3H2,1-2H3;1-2H3/p+1/b9-5-,12-4+;
InChIKeyBKMAMFNBXFNDKN-NFVJVIJNSA-O
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium?
The IUPAC name of ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium (CID 145376903) is ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium.
What is the SMILES notation for ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium?
The canonical SMILES for ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium is C/C=C(\C=C/CC)[SH+]c1ccccc1.CC.
What is the InChIKey of ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium?
The InChIKey is BKMAMFNBXFNDKN-NFVJVIJNSA-O. The full InChI is InChI=1S/C13H16S.C2H6/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13;1-2/h4-11H,3H2,1-2H3;1-2H3/p+1/b9-5-,12-4+;.
What are the key properties of ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium?
ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium has a molecular weight of 235.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,4Z)-hepta-2,4-dien-3-yl]-phenylsulfanium is sourced from PubChem (CID 145376903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).