N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide

C12H23NO4S — CID 104920511

IUPACN-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CO)CCCNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-10(9-14)5-4-7-13-12(15)11-6-2-3-8-18(11,16)17/h10-11,14H,2-9H2,1H3,(H,13,15)
InChIKeySVCBDWOEJSNSTF-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.48
Rot. Bonds6

About N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide

N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104920511) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104920511
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC NameN-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
SMILESCC(CO)CCCNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23NO4S/c1-10(9-14)5-4-7-13-12(15)11-6-2-3-8-18(11,16)17/h10-11,14H,2-9H2,1H3,(H,13,15)
InChIKeySVCBDWOEJSNSTF-UHFFFAOYSA-N
XLogP0.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104522379
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
2-amino-N-(5-hydroxy-4-methylpentyl)cyclopentane-1-carboxamide
CID 106161348
N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519277
(2R)-N-(5-hydroxy-4-methylpentyl)oxolane-2-carboxamide
CID 103861771
N-[(2R)-2-hydroxypropyl]-1,1-dioxothiolane-2-carboxamide
CID 164654059

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide (CID 104920511) is N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide is CC(CO)CCCNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is SVCBDWOEJSNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(9-14)5-4-7-13-12(15)11-6-2-3-8-18(11,16)17/h10-11,14H,2-9H2,1H3,(H,13,15).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide?
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104920511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).