2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide

C12H25NOS — CID 130357909

IUPAC2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CCCC)NS(=O)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-6-8-10-11(9-7-2)13-15(14)12(3,4)5/h7,11,13H,2,6,8-10H2,1,3-5H3/t11-,15?/m1/s1
InChIKeyWJTUIIZGPLWLOC-ZRKZCGFPSA-N
MW231.40 g/mol
LogP3.17
Rot. Bonds7

About 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide

2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide (PubChem CID 130357909) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide
PubChem CID130357909
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CCCC)NS(=O)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-6-8-10-11(9-7-2)13-15(14)12(3,4)5/h7,11,13H,2,6,8-10H2,1,3-5H3/t11-,15?/m1/s1
InChIKeyWJTUIIZGPLWLOC-ZRKZCGFPSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide (CID 130357909) is 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide is C=CC[C@H](CCCC)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide?
The InChIKey is WJTUIIZGPLWLOC-ZRKZCGFPSA-N. The full InChI is InChI=1S/C12H25NOS/c1-6-8-10-11(9-7-2)13-15(14)12(3,4)5/h7,11,13H,2,6,8-10H2,1,3-5H3/t11-,15?/m1/s1.
What are the key properties of 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide?
2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide has a molecular weight of 231.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4S)-oct-1-en-4-yl]propane-2-sulfinamide is sourced from PubChem (CID 130357909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).