O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate

C19H31NO3S — CID 102354692

IUPACO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate
SMILESCCCCCC#CC[C@H](OC(=S)N1CCCC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H31NO3S/c1-4-5-6-7-8-9-12-16(17-15-21-19(2,3)23-17)22-18(24)20-13-10-11-14-20/h16-17H,4-7,10-15H2,1-3H3/t16-,17+/m0/s1
InChIKeySWFSVFLIHUQTNA-DLBZAZTESA-N
MW353.53 g/mol
LogP3.88
Rot. Bonds6

About O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate

O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate (PubChem CID 102354692) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate
PubChem CID102354692
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC NameO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate
SMILESCCCCCC#CC[C@H](OC(=S)N1CCCC1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H31NO3S/c1-4-5-6-7-8-9-12-16(17-15-21-19(2,3)23-17)22-18(24)20-13-10-11-14-20/h16-17H,4-7,10-15H2,1-3H3/t16-,17+/m0/s1
InChIKeySWFSVFLIHUQTNA-DLBZAZTESA-N
XLogP3.88
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-trimethylsilylbut-3-ynyl] 2,2-dimethylpropanoate
CID 24786473
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tributylstannylmethanol
CID 11166077
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
CID 21178118
bis[2-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] carbonate
CID 176887438
(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 134882708
[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
CID 101161098
1-pyrrolidin-1-yloctadec-11-yn-1-one
CID 574709
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
CID 11279910

Frequently Asked Questions

What is the IUPAC name of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate?
The IUPAC name of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate (CID 102354692) is O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate.
What is the SMILES notation for O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate?
The canonical SMILES for O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate is CCCCCC#CC[C@H](OC(=S)N1CCCC1)[C@H]1COC(C)(C)O1.
What is the InChIKey of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate?
The InChIKey is SWFSVFLIHUQTNA-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31NO3S/c1-4-5-6-7-8-9-12-16(17-15-21-19(2,3)23-17)22-18(24)20-13-10-11-14-20/h16-17H,4-7,10-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate?
O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate has a molecular weight of 353.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-ynyl] pyrrolidine-1-carbothioate is sourced from PubChem (CID 102354692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).