imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane

C17H26N2OS — CID 166651440

IUPACimino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(C)cc1)N1C(C)(C)CC[C@]1(C)C(=C)C
InChIInChI=1S/C17H26N2OS/c1-13(2)17(6)12-11-16(4,5)19(17)21(18,20)15-9-7-14(3)8-10-15/h7-10,18H,1,11-12H2,2-6H3/t17-,21?/m1/s1
InChIKeySXGJQULMVJMJRV-OQHSHRKDSA-N
MW306.47 g/mol
LogP4.52
Rot. Bonds3

About imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane

imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane (PubChem CID 166651440) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane
PubChem CID166651440
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Nameimino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane
SMILES[H]N=S(=O)(c1ccc(C)cc1)N1C(C)(C)CC[C@]1(C)C(=C)C
InChIInChI=1S/C17H26N2OS/c1-13(2)17(6)12-11-16(4,5)19(17)21(18,20)15-9-7-14(3)8-10-15/h7-10,18H,1,11-12H2,2-6H3/t17-,21?/m1/s1
InChIKeySXGJQULMVJMJRV-OQHSHRKDSA-N
XLogP4.52
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane?
The IUPAC name of imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane (CID 166651440) is imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane.
What is the SMILES notation for imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane?
The canonical SMILES for imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane is [H]N=S(=O)(c1ccc(C)cc1)N1C(C)(C)CC[C@]1(C)C(=C)C.
What is the InChIKey of imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane?
The InChIKey is SXGJQULMVJMJRV-OQHSHRKDSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)17(6)12-11-16(4,5)19(17)21(18,20)15-9-7-14(3)8-10-15/h7-10,18H,1,11-12H2,2-6H3/t17-,21?/m1/s1.
What are the key properties of imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane?
imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane has a molecular weight of 306.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane is sourced from PubChem (CID 166651440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).