(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

C13H23NO3S — CID 124851494

IUPAC(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(CCOCC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S/c1-4-6-14(7-8-17-10-12(2)3)13-5-9-18(15,16)11-13/h1,12-13H,5-11H2,2-3H3/t13-/m0/s1
InChIKeySLHBQDPTQJBONU-ZDUSSCGKSA-N
MW273.40 g/mol
LogP0.78
Rot. Bonds7

About (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 124851494) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID124851494
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(CCOCC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO3S/c1-4-6-14(7-8-17-10-12(2)3)13-5-9-18(15,16)11-13/h1,12-13H,5-11H2,2-3H3/t13-/m0/s1
InChIKeySLHBQDPTQJBONU-ZDUSSCGKSA-N
XLogP0.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
1,1-dioxo-N-(3-piperidin-1-ylpropyl)-N-prop-2-ynylthiolan-3-amine
CID 86803456
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 129437128
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 124851494) is (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is C#CCN(CCOCC(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is SLHBQDPTQJBONU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-4-6-14(7-8-17-10-12(2)3)13-5-9-18(15,16)11-13/h1,12-13H,5-11H2,2-3H3/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
(3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 273.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methylpropoxy)ethyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 124851494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).