tributyl(1-phenylprop-2-enyl)-λ4-sulfane

C21H36S — CID 69194174

IUPACtributyl(1-phenylprop-2-enyl)-λ4-sulfane
SMILESC=CC(c1ccccc1)S(CCCC)(CCCC)CCCC
InChIInChI=1S/C21H36S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3
InChIKeyCDEMDMHGBQAIPD-UHFFFAOYSA-N
MW320.59 g/mol
LogP7.12
Rot. Bonds12

About tributyl(1-phenylprop-2-enyl)-λ4-sulfane

tributyl(1-phenylprop-2-enyl)-λ4-sulfane (PubChem CID 69194174) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is tributyl(1-phenylprop-2-enyl)-λ4-sulfane.

Molecular Properties

Compound Nametributyl(1-phenylprop-2-enyl)-λ4-sulfane
PubChem CID69194174
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Nametributyl(1-phenylprop-2-enyl)-λ4-sulfane
SMILESC=CC(c1ccccc1)S(CCCC)(CCCC)CCCC
InChIInChI=1S/C21H36S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3
InChIKeyCDEMDMHGBQAIPD-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

oct-1-en-4-ylbenzene
CID 22247233
tributyl(1-phenylprop-2-enyl)stannane
CID 11452525
1-phenylprop-2-ene-1-sulfonic acid
CID 158794272
(1S)-2-ethenyl-1-phenylhexan-1-ol
CID 135057240
tributyl(1-phenylprop-2-enyl)azanium chloride
CID 22044442
(2-butylsulfonyl-1-phenylethyl)benzene
CID 58218103
1-tridecoxyprop-2-enylbenzene
CID 139672746
1-nonadecoxyprop-2-enylbenzene
CID 139672742
N-[(1S)-1-phenylprop-2-enyl]hexan-1-amine
CID 11830897
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741

Frequently Asked Questions

What is the IUPAC name of tributyl(1-phenylprop-2-enyl)-λ4-sulfane?
The IUPAC name of tributyl(1-phenylprop-2-enyl)-λ4-sulfane (CID 69194174) is tributyl(1-phenylprop-2-enyl)-λ4-sulfane.
What is the SMILES notation for tributyl(1-phenylprop-2-enyl)-λ4-sulfane?
The canonical SMILES for tributyl(1-phenylprop-2-enyl)-λ4-sulfane is C=CC(c1ccccc1)S(CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl(1-phenylprop-2-enyl)-λ4-sulfane?
The InChIKey is CDEMDMHGBQAIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3.
What are the key properties of tributyl(1-phenylprop-2-enyl)-λ4-sulfane?
tributyl(1-phenylprop-2-enyl)-λ4-sulfane has a molecular weight of 320.59 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(1-phenylprop-2-enyl)-λ4-sulfane is sourced from PubChem (CID 69194174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).