O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate

C20H27NO3S — CID 11279910

IUPACO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)O[C@@H](C#CCCCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO3S/c1-20(2)22-15-18(24-20)17(23-19(25)21(3)4)14-10-6-9-13-16-11-7-5-8-12-16/h5,7-8,11-12,17-18H,6,9,13,15H2,1-4H3/t17-,18+/m0/s1
InChIKeyVZURAAYQBJQKLA-ZWKOTPCHSA-N
MW361.51 g/mol
LogP3.40
Rot. Bonds5

About O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate

O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate (PubChem CID 11279910) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
PubChem CID11279910
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameO-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)O[C@@H](C#CCCCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H27NO3S/c1-20(2)22-15-18(24-20)17(23-19(25)21(3)4)14-10-6-9-13-16-11-7-5-8-12-16/h5,7-8,11-12,17-18H,6,9,13,15H2,1-4H3/t17-,18+/m0/s1
InChIKeyVZURAAYQBJQKLA-ZWKOTPCHSA-N
XLogP3.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.40
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'}

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Launch Full Analysis

Related Compounds

[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
CID 66573566
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
benzyl [5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynyl] carbonate
CID 56647675
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087

Frequently Asked Questions

What is the IUPAC name of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate (CID 11279910) is O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate is CN(C)C(=S)O[C@@H](C#CCCCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate?
The InChIKey is VZURAAYQBJQKLA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-20(2)22-15-18(24-20)17(23-19(25)21(3)4)14-10-6-9-13-16-11-7-5-8-12-16/h5,7-8,11-12,17-18H,6,9,13,15H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate?
O-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate has a molecular weight of 361.51 g/mol, XLogP of 3.40, 5 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]-6-phenylhex-2-ynyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 11279910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).