(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

C17H27NO2S — CID 99821179

IUPAC(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCCc1ccc(C(C)(C)CN[C@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-4-14-7-9-15(10-8-14)17(2,3)13-18-16-6-5-11-21(19,20)12-16/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
InChIKeyZSONZULSCWQYKR-INIZCTEOSA-N
MW309.48 g/mol
LogP2.69
Rot. Bonds5

About (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine

(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (PubChem CID 99821179) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
PubChem CID99821179
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine
SMILESCCc1ccc(C(C)(C)CN[C@H]2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-4-14-7-9-15(10-8-14)17(2,3)13-18-16-6-5-11-21(19,20)12-16/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1
InChIKeyZSONZULSCWQYKR-INIZCTEOSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The IUPAC name of (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine (CID 99821179) is (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The canonical SMILES for (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is CCc1ccc(C(C)(C)CN[C@H]2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
The InChIKey is ZSONZULSCWQYKR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-14-7-9-15(10-8-14)17(2,3)13-18-16-6-5-11-21(19,20)12-16/h7-10,16,18H,4-6,11-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine?
(3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine has a molecular weight of 309.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 99821179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).