(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]

C21H26S — CID 15442903

IUPAC(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
SMILESCC(C)(C)C1=C[C@@]2(C=C3C=CC=CC=C3S2)C(C(C)(C)C)=C1
InChIInChI=1S/C21H26S/c1-19(2,3)16-12-18(20(4,5)6)21(14-16)13-15-10-8-7-9-11-17(15)22-21/h7-14H,1-6H3/t21-/m0/s1
InChIKeySCHWBFUBQFUXBH-NRFANRHFSA-N
MW310.51 g/mol
LogP6.37
Rot. Bonds

About (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]

(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] (PubChem CID 15442903) has the molecular formula C21H26S and a molecular weight of 310.51 g/mol. Its IUPAC name is (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene].

Molecular Properties

Compound Name(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
PubChem CID15442903
Molecular FormulaC21H26S
Molecular Weight310.51 g/mol
Exact Mass310.18
IUPAC Name(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
SMILESCC(C)(C)C1=C[C@@]2(C=C3C=CC=CC=C3S2)C(C(C)(C)C)=C1
InChIInChI=1S/C21H26S/c1-19(2,3)16-12-18(20(4,5)6)21(14-16)13-15-10-8-7-9-11-17(15)22-21/h7-14H,1-6H3/t21-/m0/s1
InChIKeySCHWBFUBQFUXBH-NRFANRHFSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]?
The IUPAC name of (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] (CID 15442903) is (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene].
What is the SMILES notation for (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]?
The canonical SMILES for (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] is CC(C)(C)C1=C[C@@]2(C=C3C=CC=CC=C3S2)C(C(C)(C)C)=C1.
What is the InChIKey of (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]?
The InChIKey is SCHWBFUBQFUXBH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26S/c1-19(2,3)16-12-18(20(4,5)6)21(14-16)13-15-10-8-7-9-11-17(15)22-21/h7-14H,1-6H3/t21-/m0/s1.
What are the key properties of (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]?
(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] has a molecular weight of 310.51 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene] is sourced from PubChem (CID 15442903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).