N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide

C12H17NO2S — CID 135045750

IUPACN-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide
SMILESCC[C@@H](OC)Sc1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-4-12(15-3)16-11-7-5-10(6-8-11)13-9(2)14/h5-8,12H,4H2,1-3H3,(H,13,14)/t12-/m0/s1
InChIKeyGRVMTTQIURSZIW-LBPRGKRZSA-N
MW239.34 g/mol
LogP3.12
Rot. Bonds5

About N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide

N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide (PubChem CID 135045750) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide
PubChem CID135045750
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide
SMILESCC[C@@H](OC)Sc1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H17NO2S/c1-4-12(15-3)16-11-7-5-10(6-8-11)13-9(2)14/h5-8,12H,4H2,1-3H3,(H,13,14)/t12-/m0/s1
InChIKeyGRVMTTQIURSZIW-LBPRGKRZSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide (CID 135045750) is N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide is CC[C@@H](OC)Sc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide?
The InChIKey is GRVMTTQIURSZIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-12(15-3)16-11-7-5-10(6-8-11)13-9(2)14/h5-8,12H,4H2,1-3H3,(H,13,14)/t12-/m0/s1.
What are the key properties of N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide?
N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide has a molecular weight of 239.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-methoxypropyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 135045750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).