(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide

C13H23NOS — CID 11311039

IUPAC(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide
SMILESCC1=CC[C@H](/C(C)=N/[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C13H23NOS/c1-10-6-8-12(9-7-10)11(2)14-16(15)13(3,4)5/h6,12H,7-9H2,1-5H3/b14-11+/t12-,16+/m0/s1
InChIKeyAJZSPJXLBYUAAF-TXHMYNSFSA-N
MW241.40 g/mol
LogP3.66
Rot. Bonds2

About (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide (PubChem CID 11311039) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide
PubChem CID11311039
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide
SMILESCC1=CC[C@H](/C(C)=N/[S@](=O)C(C)(C)C)CC1
InChIInChI=1S/C13H23NOS/c1-10-6-8-12(9-7-10)11(2)14-16(15)13(3,4)5/h6,12H,7-9H2,1-5H3/b14-11+/t12-,16+/m0/s1
InChIKeyAJZSPJXLBYUAAF-TXHMYNSFSA-N
XLogP3.66
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide (CID 11311039) is (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide is CC1=CC[C@H](/C(C)=N/[S@](=O)C(C)(C)C)CC1.
What is the InChIKey of (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide?
The InChIKey is AJZSPJXLBYUAAF-TXHMYNSFSA-N. The full InChI is InChI=1S/C13H23NOS/c1-10-6-8-12(9-7-10)11(2)14-16(15)13(3,4)5/h6,12H,7-9H2,1-5H3/b14-11+/t12-,16+/m0/s1.
What are the key properties of (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide has a molecular weight of 241.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[1-[(1R)-4-methylcyclohex-3-en-1-yl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 11311039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).