ethane;2-methylbutane;triphenylsulfanium

C29H45S+ — CID 165080585

IUPACethane;2-methylbutane;triphenylsulfanium
SMILESCC.CC.CC.CCC(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H12.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5(2)3;3*1-2/h1-15H;5H,4H2,1-3H3;3*1-2H3/q+1;;;;
InChIKeyVAUDXRHLQLDQNQ-UHFFFAOYSA-N
MW425.75 g/mol
LogP9.91
Rot. Bonds4

About ethane;2-methylbutane;triphenylsulfanium

ethane;2-methylbutane;triphenylsulfanium (PubChem CID 165080585) has the molecular formula C29H45S+ and a molecular weight of 425.75 g/mol. Its IUPAC name is ethane;2-methylbutane;triphenylsulfanium.

Molecular Properties

Compound Nameethane;2-methylbutane;triphenylsulfanium
PubChem CID165080585
Molecular FormulaC29H45S+
Molecular Weight425.75 g/mol
Exact Mass425.32
IUPAC Nameethane;2-methylbutane;triphenylsulfanium
SMILESCC.CC.CC.CCC(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C5H12.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5(2)3;3*1-2/h1-15H;5H,4H2,1-3H3;3*1-2H3/q+1;;;;
InChIKeyVAUDXRHLQLDQNQ-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-methylbutane;methylsulfanylmethylbenzene
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tris[4-(1-phenoxyethoxy)phenyl]sulfanium
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bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
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CID 87232460
[4-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;triphenylsulfanium?
The IUPAC name of ethane;2-methylbutane;triphenylsulfanium (CID 165080585) is ethane;2-methylbutane;triphenylsulfanium.
What is the SMILES notation for ethane;2-methylbutane;triphenylsulfanium?
The canonical SMILES for ethane;2-methylbutane;triphenylsulfanium is CC.CC.CC.CCC(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;2-methylbutane;triphenylsulfanium?
The InChIKey is VAUDXRHLQLDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C5H12.3C2H6/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5(2)3;3*1-2/h1-15H;5H,4H2,1-3H3;3*1-2H3/q+1;;;;.
What are the key properties of ethane;2-methylbutane;triphenylsulfanium?
ethane;2-methylbutane;triphenylsulfanium has a molecular weight of 425.75 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;triphenylsulfanium is sourced from PubChem (CID 165080585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).