(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide

C14H19NOS — CID 145373436

IUPAC(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide
SMILESC/C=C(\C=C(C)C)S(=O)NCc1ccccc1
InChIInChI=1S/C14H19NOS/c1-4-14(10-12(2)3)17(16)15-11-13-8-6-5-7-9-13/h4-10,15H,11H2,1-3H3/b14-4+
InChIKeyKCRMHFYHMSZUEW-LNKIKWGQSA-N
MW249.38 g/mol
LogP3.31
Rot. Bonds5

About (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide

(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide (PubChem CID 145373436) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide.

Molecular Properties

Compound Name(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide
PubChem CID145373436
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide
SMILESC/C=C(\C=C(C)C)S(=O)NCc1ccccc1
InChIInChI=1S/C14H19NOS/c1-4-14(10-12(2)3)17(16)15-11-13-8-6-5-7-9-13/h4-10,15H,11H2,1-3H3/b14-4+
InChIKeyKCRMHFYHMSZUEW-LNKIKWGQSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
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N-benzyl-4-oxoazetidine-2-sulfinamide
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(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(E)-but-2-enoic acid;N-methyl-1-phenylmethanamine
CID 171506749
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
N-benzylethanethioamide
CID 3598879
(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
CID 176922013

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide?
The IUPAC name of (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide (CID 145373436) is (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide.
What is the SMILES notation for (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide?
The canonical SMILES for (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide is C/C=C(\C=C(C)C)S(=O)NCc1ccccc1.
What is the InChIKey of (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide?
The InChIKey is KCRMHFYHMSZUEW-LNKIKWGQSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-14(10-12(2)3)17(16)15-11-13-8-6-5-7-9-13/h4-10,15H,11H2,1-3H3/b14-4+.
What are the key properties of (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide?
(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide has a molecular weight of 249.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide is sourced from PubChem (CID 145373436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).