O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate

C17H27NOS — CID 87581170

IUPACO-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCC(C)Cc1ccc([C@H](C)C(=S)OCCN(C)C)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(20)19-11-10-18(4)5/h6-9,13-14H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyKBFLKTTYGFOCJI-AWEZNQCLSA-N
MW293.48 g/mol
LogP3.89
Rot. Bonds7

About O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate

O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate (PubChem CID 87581170) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate.

Molecular Properties

Compound NameO-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
PubChem CID87581170
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameO-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
SMILESCC(C)Cc1ccc([C@H](C)C(=S)OCCN(C)C)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(20)19-11-10-18(4)5/h6-9,13-14H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyKBFLKTTYGFOCJI-AWEZNQCLSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 107094093
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
CID 162409221
CID 162409221
[(2R)-1-amino-2-[4-(2-methylpropyl)phenyl]propylidene]azanium
CID 6340999
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
(2R)-N'-hydroxy-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 173066411
(2S)-N'-hydroxy-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 173066412
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069

Frequently Asked Questions

What is the IUPAC name of O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The IUPAC name of O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate (CID 87581170) is O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate.
What is the SMILES notation for O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The canonical SMILES for O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate is CC(C)Cc1ccc([C@H](C)C(=S)OCCN(C)C)cc1.
What is the InChIKey of O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
The InChIKey is KBFLKTTYGFOCJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(20)19-11-10-18(4)5/h6-9,13-14H,10-12H2,1-5H3/t14-/m0/s1.
What are the key properties of O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate?
O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate has a molecular weight of 293.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(dimethylamino)ethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate is sourced from PubChem (CID 87581170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).