methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate

C12H21NO2S — CID 97062569

IUPACmethyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate
SMILESC=CCCCN1CCSC[C@@H]1CC(=O)OC
InChIInChI=1S/C12H21NO2S/c1-3-4-5-6-13-7-8-16-10-11(13)9-12(14)15-2/h3,11H,1,4-10H2,2H3/t11-/m0/s1
InChIKeyAAVYJQNHWPDFAY-NSHDSACASA-N
MW243.37 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate

methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate (PubChem CID 97062569) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate
PubChem CID97062569
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate
SMILESC=CCCCN1CCSC[C@@H]1CC(=O)OC
InChIInChI=1S/C12H21NO2S/c1-3-4-5-6-13-7-8-16-10-11(13)9-12(14)15-2/h3,11H,1,4-10H2,2H3/t11-/m0/s1
InChIKeyAAVYJQNHWPDFAY-NSHDSACASA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-[4-(3-methylbut-2-enyl)thiomorpholin-3-yl]acetate
CID 71848993
4-pent-4-enylthiomorpholine-3-carboxylic acid
CID 82906566
methyl 2-[(3R)-4-(2-pyridin-2-ylethyl)thiomorpholin-3-yl]acetate
CID 97227916
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
CID 66444935
methyl 2-[(3S)-4-[(2S)-oxolane-2-carbonyl]thiomorpholin-3-yl]acetate
CID 96508145
methyl 2-[4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]thiomorpholin-3-yl]acetate
CID 71968926
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
methyl 1-hept-6-enylpyrrolidine-2-carboxylate
CID 107010047
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate (CID 97062569) is methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate is C=CCCCN1CCSC[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate?
The InChIKey is AAVYJQNHWPDFAY-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-4-5-6-13-7-8-16-10-11(13)9-12(14)15-2/h3,11H,1,4-10H2,2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate?
methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate has a molecular weight of 243.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-pent-4-enylthiomorpholin-3-yl]acetate is sourced from PubChem (CID 97062569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).