O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate

C11H15NOS — CID 167283891

IUPACO-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate
SMILESCOC(=S)c1ccc([C@@H](C)CN)cc1
InChIInChI=1S/C11H15NOS/c1-8(7-12)9-3-5-10(6-4-9)11(14)13-2/h3-6,8H,7,12H2,1-2H3/t8-/m0/s1
InChIKeyRRVUCTCSEOTEEG-QMMMGPOBSA-N
MW209.31 g/mol
LogP2.07
Rot. Bonds3

About O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate

O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate (PubChem CID 167283891) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate.

Molecular Properties

Compound NameO-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate
PubChem CID167283891
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameO-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate
SMILESCOC(=S)c1ccc([C@@H](C)CN)cc1
InChIInChI=1S/C11H15NOS/c1-8(7-12)9-3-5-10(6-4-9)11(14)13-2/h3-6,8H,7,12H2,1-2H3/t8-/m0/s1
InChIKeyRRVUCTCSEOTEEG-QMMMGPOBSA-N
XLogP2.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
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CID 170910887
2-[4-(phenylmethoxymethyl)phenyl]propan-1-amine
CID 105349042
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
O-[2-(4-chlorophenyl)propyl] benzenecarbothioate
CID 87433599
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
4-(1-aminopropan-2-yl)-N,N-dimethylaniline
CID 60965190
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
N-[4-(1-aminopropan-2-yl)phenyl]formamide
CID 178094530
(2S)-2-[4-[(1S)-1-ethoxypropyl]phenyl]propan-1-amine
CID 124500502
(2R)-2-[4-[(1S)-1-ethoxypropyl]phenyl]propan-1-amine
CID 124500500

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate?
The IUPAC name of O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate (CID 167283891) is O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate.
What is the SMILES notation for O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate?
The canonical SMILES for O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate is COC(=S)c1ccc([C@@H](C)CN)cc1.
What is the InChIKey of O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate?
The InChIKey is RRVUCTCSEOTEEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(7-12)9-3-5-10(6-4-9)11(14)13-2/h3-6,8H,7,12H2,1-2H3/t8-/m0/s1.
What are the key properties of O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate?
O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate has a molecular weight of 209.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate is sourced from PubChem (CID 167283891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).