2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide

C12H23NOS — CID 88905441

IUPAC2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide
SMILESC=C/C=C(\C)C(CC)NS(=O)C(C)(C)C
InChIInChI=1S/C12H23NOS/c1-7-9-10(3)11(8-2)13-15(14)12(4,5)6/h7,9,11,13H,1,8H2,2-6H3/b10-9+
InChIKeyVXUSFCNFKFXHPE-MDZDMXLPSA-N
MW229.39 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide

2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide (PubChem CID 88905441) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide
PubChem CID88905441
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide
SMILESC=C/C=C(\C)C(CC)NS(=O)C(C)(C)C
InChIInChI=1S/C12H23NOS/c1-7-9-10(3)11(8-2)13-15(14)12(4,5)6/h7,9,11,13H,1,8H2,2-6H3/b10-9+
InChIKeyVXUSFCNFKFXHPE-MDZDMXLPSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide (CID 88905441) is 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide is C=C/C=C(\C)C(CC)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide?
The InChIKey is VXUSFCNFKFXHPE-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H23NOS/c1-7-9-10(3)11(8-2)13-15(14)12(4,5)6/h7,9,11,13H,1,8H2,2-6H3/b10-9+.
What are the key properties of 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide?
2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide has a molecular weight of 229.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4E)-4-methylhepta-4,6-dien-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 88905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).