N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide

C8H15NOS — CID 89073773

IUPACN-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide
SMILESC=C/C(=C\C)NS(=O)C(C)C
InChIInChI=1S/C8H15NOS/c1-5-8(6-2)9-11(10)7(3)4/h5-7,9H,1H2,2-4H3/b8-6+
InChIKeyBCZZCJJDHFUADM-SOFGYWHQSA-N
MW173.28 g/mol
LogP1.74
Rot. Bonds4

About N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide

N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide (PubChem CID 89073773) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide
PubChem CID89073773
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameN-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide
SMILESC=C/C(=C\C)NS(=O)C(C)C
InChIInChI=1S/C8H15NOS/c1-5-8(6-2)9-11(10)7(3)4/h5-7,9H,1H2,2-4H3/b8-6+
InChIKeyBCZZCJJDHFUADM-SOFGYWHQSA-N
XLogP1.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.74
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 N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide?
The IUPAC name of N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide (CID 89073773) is N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide.
What is the SMILES notation for N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide?
The canonical SMILES for N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide is C=C/C(=C\C)NS(=O)C(C)C.
What is the InChIKey of N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide?
The InChIKey is BCZZCJJDHFUADM-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H15NOS/c1-5-8(6-2)9-11(10)7(3)4/h5-7,9H,1H2,2-4H3/b8-6+.
What are the key properties of N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide?
N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide has a molecular weight of 173.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-penta-1,3-dien-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 89073773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).