(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene

C24H42S2 — CID 27605380

IUPAC(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C[C@@H]([C@H]2C=C(C(C)(C)C)[C@H](C(C)(C)C)S2)S[C@H]1C(C)(C)C
InChIInChI=1S/C24H42S2/c1-21(2,3)15-13-17(25-19(15)23(7,8)9)18-14-16(22(4,5)6)20(26-18)24(10,11)12/h13-14,17-20H,1-12H3/t17-,18+,19-,20-/m1/s1
InChIKeyJMJFTYVEDVZNOF-IYWMVGAKSA-N
MW394.73 g/mol
LogP7.99
Rot. Bonds1

About (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene

(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene (PubChem CID 27605380) has the molecular formula C24H42S2 and a molecular weight of 394.73 g/mol. Its IUPAC name is (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene.

Molecular Properties

Compound Name(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene
PubChem CID27605380
Molecular FormulaC24H42S2
Molecular Weight394.73 g/mol
Exact Mass394.27
IUPAC Name(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C[C@@H]([C@H]2C=C(C(C)(C)C)[C@H](C(C)(C)C)S2)S[C@H]1C(C)(C)C
InChIInChI=1S/C24H42S2/c1-21(2,3)15-13-17(25-19(15)23(7,8)9)18-14-16(22(4,5)6)20(26-18)24(10,11)12/h13-14,17-20H,1-12H3/t17-,18+,19-,20-/m1/s1
InChIKeyJMJFTYVEDVZNOF-IYWMVGAKSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene?
The IUPAC name of (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene (CID 27605380) is (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene.
What is the SMILES notation for (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene?
The canonical SMILES for (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene is CC(C)(C)C1=C[C@@H]([C@H]2C=C(C(C)(C)C)[C@H](C(C)(C)C)S2)S[C@H]1C(C)(C)C.
What is the InChIKey of (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene?
The InChIKey is JMJFTYVEDVZNOF-IYWMVGAKSA-N. The full InChI is InChI=1S/C24H42S2/c1-21(2,3)15-13-17(25-19(15)23(7,8)9)18-14-16(22(4,5)6)20(26-18)24(10,11)12/h13-14,17-20H,1-12H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene?
(2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene has a molecular weight of 394.73 g/mol, XLogP of 7.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,3-ditert-butyl-5-[(2S,5S)-4,5-ditert-butyl-2,5-dihydrothiophen-2-yl]-2,5-dihydrothiophene is sourced from PubChem (CID 27605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).