1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate

C27H36O2S2 — CID 66777733

IUPAC1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCSC(C)(C)c1ccccc1)CCSC(C)(C)c1ccccc1
InChIInChI=1S/C27H36O2S2/c1-21(2)25(28)29-24(17-19-30-26(3,4)22-13-9-7-10-14-22)18-20-31-27(5,6)23-15-11-8-12-16-23/h7-16,24H,1,17-20H2,2-6H3
InChIKeyBMARUOPFEJUWAY-UHFFFAOYSA-N
MW456.72 g/mol
LogP7.59
Rot. Bonds12

About 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate

1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate (PubChem CID 66777733) has the molecular formula C27H36O2S2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate
PubChem CID66777733
Molecular FormulaC27H36O2S2
Molecular Weight456.72 g/mol
Exact Mass456.22
IUPAC Name1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCSC(C)(C)c1ccccc1)CCSC(C)(C)c1ccccc1
InChIInChI=1S/C27H36O2S2/c1-21(2)25(28)29-24(17-19-30-26(3,4)22-13-9-7-10-14-22)18-20-31-27(5,6)23-15-11-8-12-16-23/h7-16,24H,1,17-20H2,2-6H3
InChIKeyBMARUOPFEJUWAY-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate (CID 66777733) is 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCSC(C)(C)c1ccccc1)CCSC(C)(C)c1ccccc1.
What is the InChIKey of 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate?
The InChIKey is BMARUOPFEJUWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2S2/c1-21(2)25(28)29-24(17-19-30-26(3,4)22-13-9-7-10-14-22)18-20-31-27(5,6)23-15-11-8-12-16-23/h7-16,24H,1,17-20H2,2-6H3.
What are the key properties of 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate?
1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate has a molecular weight of 456.72 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-phenylpropan-2-ylsulfanyl)pentan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 66777733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).