N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide

C8H15NO4S — CID 123642639

IUPACN-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide
SMILESCC(=O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-7(10)9-6-8(11)2-4-14(12,13)5-3-8/h11H,2-6H2,1H3,(H,9,10)
InChIKeyNNNXNRNXNMTRPK-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.94
Rot. Bonds2

About N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide

N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide (PubChem CID 123642639) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide
PubChem CID123642639
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC NameN-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide
SMILESCC(=O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-7(10)9-6-8(11)2-4-14(12,13)5-3-8/h11H,2-6H2,1H3,(H,9,10)
InChIKeyNNNXNRNXNMTRPK-UHFFFAOYSA-N
XLogP-0.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl n-[(4-hydroxy-1,1-dioxo-1lambda6-thian-4-yl)methyl]carbamate
CID 58111684
4-(Ethylaminomethyl)-1,1-dioxothian-4-ol
CID 62773528
(4-Hydroxy-1,1-dioxothian-4-yl)methylcarbamic acid
CID 66846378
N-[(1,1-dioxothian-4-yl)methyl]acetamide
CID 123547198
1,1-Dioxo-4-(propylaminomethyl)thian-4-ol
CID 62773722
4-[(2-Methylpropylamino)methyl]-1,1-dioxothian-4-ol
CID 62774725
2-butylsulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65112153
N-(2-ethyl-2-hydroxybutyl)-2-methyl-2-methylsulfonylpropanamide
CID 65112284
N-(2-ethyl-2-hydroxybutyl)-2-methylsulfonylacetamide
CID 65112285
N-(2-hydroxy-2-methylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 65112371
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65112545
N-(2-ethyl-2-hydroxybutyl)-1,1-dioxothiolane-3-carboxamide
CID 65113596

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide?
The IUPAC name of N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide (CID 123642639) is N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide?
The canonical SMILES for N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide is CC(=O)NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide?
The InChIKey is NNNXNRNXNMTRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-7(10)9-6-8(11)2-4-14(12,13)5-3-8/h11H,2-6H2,1H3,(H,9,10).
What are the key properties of N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide?
N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide has a molecular weight of 221.28 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]acetamide is sourced from PubChem (CID 123642639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).