N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide

C12H23NO2S2 — CID 103801422

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)CC1CCSCC1
InChIInChI=1S/C12H23NO2S2/c1-9(11(8-14)16-2)13-12(15)7-10-3-5-17-6-4-10/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyQIKLLKJYAVEBAQ-UHFFFAOYSA-N
MW277.45 g/mol
LogP1.75
Rot. Bonds6

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide (PubChem CID 103801422) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide
PubChem CID103801422
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide
SMILESCSC(CO)C(C)NC(=O)CC1CCSCC1
InChIInChI=1S/C12H23NO2S2/c1-9(11(8-14)16-2)13-12(15)7-10-3-5-17-6-4-10/h9-11,14H,3-8H2,1-2H3,(H,13,15)
InChIKeyQIKLLKJYAVEBAQ-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]acetamide
CID 97235375
2-cyclopropyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103801532
3-(ethylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 106161648
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798941
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylpentanamide
CID 106161596
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 106161497
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)decanamide
CID 103801257
2-(2,3-dihydro-1H-indol-3-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106161625
2-cyclopropyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252136

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide (CID 103801422) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide is CSC(CO)C(C)NC(=O)CC1CCSCC1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide?
The InChIKey is QIKLLKJYAVEBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-9(11(8-14)16-2)13-12(15)7-10-3-5-17-6-4-10/h9-11,14H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide has a molecular weight of 277.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 103801422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).