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

C17H35NOS — CID 46944527

IUPAC(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CCCCCCCCC)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H35NOS/c1-6-8-9-10-11-12-13-15-16(14-7-2)18-20(19)17(3,4)5/h7,16,18H,2,6,8-15H2,1,3-5H3/t16-,20+/m1/s1
InChIKeyBWCLUSLFIBJVNJ-UZLBHIALSA-N
MW301.54 g/mol
LogP5.12
Rot. Bonds12

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

(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide (PubChem CID 46944527) has the molecular formula C17H35NOS and a molecular weight of 301.54 g/mol. Its IUPAC name is (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide
PubChem CID46944527
Molecular FormulaC17H35NOS
Molecular Weight301.54 g/mol
Exact Mass301.24
IUPAC Name(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CCCCCCCCC)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H35NOS/c1-6-8-9-10-11-12-13-15-16(14-7-2)18-20(19)17(3,4)5/h7,16,18H,2,6,8-15H2,1,3-5H3/t16-,20+/m1/s1
InChIKeyBWCLUSLFIBJVNJ-UZLBHIALSA-N
XLogP5.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(4R)-dodec-1-en-4-yl]-2-methylpropane-2-sulfinamide
CID 135006016
(R)-2-methyl-N-[(4R)-2-methyldodec-1-en-4-yl]propane-2-sulfinamide
CID 135006017
(R)-N-[(1R)-1-cyclohexyl-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 139093106
(R)-N-[(4R,5R)-5-[[(R)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 11588303
(R)-N-[(1S)-1-cyclohexylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 11984214
(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 134957466
(R)-N-[(E,6S)-dodec-4-en-6-yl]-2-methylpropane-2-sulfinamide
CID 135000510
(R)-N-[(5R,6R)-6-ethenyl-6-ethyldodecan-5-yl]-2-methylpropane-2-sulfinamide
CID 135000839
(R)-N-[(3S)-hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 135005878
(R)-N-[(3R)-hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 135019730
(R)-N-[(4R)-hept-1-en-4-yl]-2-methylpropane-2-sulfinamide
CID 135056974
(R)-N-[(4S,5R)-5-fluoroocta-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 56641841

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide (CID 46944527) is (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide is C=CC[C@H](CCCCCCCCC)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide?
The InChIKey is BWCLUSLFIBJVNJ-UZLBHIALSA-N. The full InChI is InChI=1S/C17H35NOS/c1-6-8-9-10-11-12-13-15-16(14-7-2)18-20(19)17(3,4)5/h7,16,18H,2,6,8-15H2,1,3-5H3/t16-,20+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide has a molecular weight of 301.54 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide is sourced from PubChem (CID 46944527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).