(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide

C9H19NOS — CID 11586423

IUPAC(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide
SMILESCC(C)C/C=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-8(2)6-7-10-12(11)9(3,4)5/h7-8H,6H2,1-5H3/b10-7+/t12-/m0/s1
InChIKeySURNLDMUXHLWDG-PMDBQALLSA-N
MW189.32 g/mol
LogP2.57
Rot. Bonds3

About (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide

(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide (PubChem CID 11586423) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide
PubChem CID11586423
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide
SMILESCC(C)C/C=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C9H19NOS/c1-8(2)6-7-10-12(11)9(3,4)5/h7-8H,6H2,1-5H3/b10-7+/t12-/m0/s1
InChIKeySURNLDMUXHLWDG-PMDBQALLSA-N
XLogP2.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide (CID 11586423) is (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide is CC(C)C/C=N/[S@@](=O)C(C)(C)C.
What is the InChIKey of (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide?
The InChIKey is SURNLDMUXHLWDG-PMDBQALLSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2)6-7-10-12(11)9(3,4)5/h7-8H,6H2,1-5H3/b10-7+/t12-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide?
(NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide has a molecular weight of 189.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-(3-methylbutylidene)propane-2-sulfinamide is sourced from PubChem (CID 11586423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).