N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide

C14H21NO2S — CID 107031129

IUPACN-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide
SMILESCOCC(NC(=O)Cc1ccc(S)cc1)C(C)C
InChIInChI=1S/C14H21NO2S/c1-10(2)13(9-17-3)15-14(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,8-9H2,1-3H3,(H,15,16)
InChIKeyYOJWINDXAIRPCW-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.31
Rot. Bonds6

About N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide

N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide (PubChem CID 107031129) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide
PubChem CID107031129
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide
SMILESCOCC(NC(=O)Cc1ccc(S)cc1)C(C)C
InChIInChI=1S/C14H21NO2S/c1-10(2)13(9-17-3)15-14(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,8-9H2,1-3H3,(H,15,16)
InChIKeyYOJWINDXAIRPCW-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-methoxy-3-methylbutan-2-yl]-3-phenylpropanamide
CID 56593002
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
N-hexan-2-yl-2-(4-sulfanylphenyl)acetamide
CID 107028010
N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107023123
methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
CID 67926501
N-(1-methoxy-3-methylbutan-2-yl)-2-propan-2-yloxyacetamide
CID 112692857
N-(2-methylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107019509
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
2-(2-amino-1,3-thiazol-4-yl)-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65049027
2-(4-aminophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248650
2-amino-N-[2-[(1-methoxy-3-methylbutan-2-yl)amino]-2-oxoethyl]acetamide
CID 65049070

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide?
The IUPAC name of N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide (CID 107031129) is N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide.
What is the SMILES notation for N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide?
The canonical SMILES for N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide is COCC(NC(=O)Cc1ccc(S)cc1)C(C)C.
What is the InChIKey of N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide?
The InChIKey is YOJWINDXAIRPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)13(9-17-3)15-14(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,8-9H2,1-3H3,(H,15,16).
What are the key properties of N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide?
N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide has a molecular weight of 267.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 107031129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).