(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

C23H31BrN2O2S — CID 68747088

IUPAC(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1
InChIInChI=1S/C23H31BrN2O2S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-29(28)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+,29?/m1/s1
InChIKeyVCGFGKZJCYYBEP-AGQDPHDRSA-N
MW479.48 g/mol
LogP3.77
Rot. Bonds5

About (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol

(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (PubChem CID 68747088) has the molecular formula C23H31BrN2O2S and a molecular weight of 479.48 g/mol. Its IUPAC name is (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
PubChem CID68747088
Molecular FormulaC23H31BrN2O2S
Molecular Weight479.48 g/mol
Exact Mass478.13
IUPAC Name(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol
SMILESCC(C)(C)c1cccc(CN[C@H]2CS(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1
InChIInChI=1S/C23H31BrN2O2S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-29(28)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+,29?/m1/s1
InChIKeyVCGFGKZJCYYBEP-AGQDPHDRSA-N
XLogP3.77
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The IUPAC name of (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol (CID 68747088) is (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is CC(C)(C)c1cccc(CN[C@H]2CS(=O)C[C@@H](Cc3ccc(N)c(Br)c3)[C@@H]2O)c1.
What is the InChIKey of (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
The InChIKey is VCGFGKZJCYYBEP-AGQDPHDRSA-N. The full InChI is InChI=1S/C23H31BrN2O2S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-29(28)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+,29?/m1/s1.
What are the key properties of (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol?
(3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol has a molecular weight of 479.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[(4-amino-3-bromophenyl)methyl]-5-[(3-tert-butylphenyl)methylamino]-1-oxothian-4-ol is sourced from PubChem (CID 68747088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).