2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine

C19H31NO2S — CID 124844384

IUPAC2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)c1ccc(C(C)(C)NC[C@@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H31NO2S/c1-18(2,3)16-8-10-17(11-9-16)19(4,5)20-13-15-7-6-12-23(21,22)14-15/h8-11,15,20H,6-7,12-14H2,1-5H3/t15-/m0/s1
InChIKeyGFBFBJFEKGPAHL-HNNXBMFYSA-N
MW337.53 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine

2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine (PubChem CID 124844384) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine
PubChem CID124844384
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine
SMILESCC(C)(C)c1ccc(C(C)(C)NC[C@@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H31NO2S/c1-18(2,3)16-8-10-17(11-9-16)19(4,5)20-13-15-7-6-12-23(21,22)14-15/h8-11,15,20H,6-7,12-14H2,1-5H3/t15-/m0/s1
InChIKeyGFBFBJFEKGPAHL-HNNXBMFYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine (CID 124844384) is 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine is CC(C)(C)c1ccc(C(C)(C)NC[C@@H]2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine?
The InChIKey is GFBFBJFEKGPAHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31NO2S/c1-18(2,3)16-8-10-17(11-9-16)19(4,5)20-13-15-7-6-12-23(21,22)14-15/h8-11,15,20H,6-7,12-14H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine?
2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine has a molecular weight of 337.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[[(3S)-1,1-dioxothian-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 124844384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).