2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide

C12H25NO2S — CID 62517594

IUPAC2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
SMILESCCC(CC)(CO)NC(=O)CSC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-6-12(7-2,9-14)13-10(15)8-16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyXGNREOJUDFXLAP-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.19
Rot. Bonds6

About 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide

2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide (PubChem CID 62517594) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
PubChem CID62517594
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
SMILESCCC(CC)(CO)NC(=O)CSC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-6-12(7-2,9-14)13-10(15)8-16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyXGNREOJUDFXLAP-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521058
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbutanamide
CID 64676838
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
N-[3-(hydroxymethyl)pentan-3-yl]-2-(propan-2-ylamino)acetamide
CID 62520694
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104630084
N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 119569293
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261786
N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62518861
N-[3-(hydroxymethyl)pentan-3-yl]-2-(prop-2-enylamino)acetamide
CID 79278740
6-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethylhexanamide
CID 107865762
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide (CID 62517594) is 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide is CCC(CC)(CO)NC(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide?
The InChIKey is XGNREOJUDFXLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-6-12(7-2,9-14)13-10(15)8-16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15).
What are the key properties of 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide?
2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide has a molecular weight of 247.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide is sourced from PubChem (CID 62517594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).