bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol

C21H43Al2F3OS2 — CID 174808466

IUPACbis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol
SMILESCC(C)C[AlH]CC(C)C.CC(C)[AlH]C(C)C.FC(F)(F)S.Oc1ccccc1.S
InChIInChI=1S/C6H6O.2C4H9.2C3H7.CHF3S.2Al.H2S.2H/c7-6-4-2-1-3-5-6;2*1-4(2)3;2*1-3-2;2-1(3,4)5;;;;;/h1-5,7H;2*4H,1H2,2-3H3;2*3H,1-2H3;5H;;;1H2;;
InChIKeyWZYIAKZCGIVGEA-UHFFFAOYSA-N
MW486.67 g/mol
LogP7.59
Rot. Bonds6

About bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol

bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol (PubChem CID 174808466) has the molecular formula C21H43Al2F3OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol.

Molecular Properties

Compound Namebis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol
PubChem CID174808466
Molecular FormulaC21H43Al2F3OS2
Molecular Weight486.67 g/mol
Exact Mass486.23
IUPAC Namebis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol
SMILESCC(C)C[AlH]CC(C)C.CC(C)[AlH]C(C)C.FC(F)(F)S.Oc1ccccc1.S
InChIInChI=1S/C6H6O.2C4H9.2C3H7.CHF3S.2Al.H2S.2H/c7-6-4-2-1-3-5-6;2*1-4(2)3;2*1-3-2;2-1(3,4)5;;;;;/h1-5,7H;2*4H,1H2,2-3H3;2*3H,1-2H3;5H;;;1H2;;
InChIKeyWZYIAKZCGIVGEA-UHFFFAOYSA-N
XLogP7.59
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol?
The IUPAC name of bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol (CID 174808466) is bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol.
What is the SMILES notation for bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol?
The canonical SMILES for bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol is CC(C)C[AlH]CC(C)C.CC(C)[AlH]C(C)C.FC(F)(F)S.Oc1ccccc1.S.
What is the InChIKey of bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol?
The InChIKey is WZYIAKZCGIVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.2C4H9.2C3H7.CHF3S.2Al.H2S.2H/c7-6-4-2-1-3-5-6;2*1-4(2)3;2*1-3-2;2-1(3,4)5;;;;;/h1-5,7H;2*4H,1H2,2-3H3;2*3H,1-2H3;5H;;;1H2;;.
What are the key properties of bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol?
bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol has a molecular weight of 486.67 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl)alumane;di(propan-2-yl)alumane;phenol;sulfane;trifluoromethanethiol is sourced from PubChem (CID 174808466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).