N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide

C12H21NO3S — CID 106298135

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2(CO)CCOCC2)CCCS1
InChIInChI=1S/C12H21NO3S/c1-11(3-2-8-17-11)10(15)13-12(9-14)4-6-16-7-5-12/h14H,2-9H2,1H3,(H,13,15)
InChIKeyZKKNRLHKSXXIKD-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.93
Rot. Bonds3

About N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide

N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide (PubChem CID 106298135) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide
PubChem CID106298135
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2(CO)CCOCC2)CCCS1
InChIInChI=1S/C12H21NO3S/c1-11(3-2-8-17-11)10(15)13-12(9-14)4-6-16-7-5-12/h14H,2-9H2,1H3,(H,13,15)
InChIKeyZKKNRLHKSXXIKD-UHFFFAOYSA-N
XLogP0.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(bromomethyl)cyclohexyl]-2-methylthiolane-2-carboxamide
CID 114314189
N-[4-(hydroxymethyl)oxan-4-yl]-4-methylpiperidine-4-carboxamide
CID 106298831
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylthiolane-2-carboxamide
CID 113273250
4-amino-N-[1-(hydroxymethyl)cyclopentyl]oxane-4-carboxamide
CID 113280753
3-amino-N-[4-(hydroxymethyl)oxan-4-yl]oxolane-3-carboxamide
CID 106298704
4-amino-N-[1-(hydroxymethyl)cyclohexyl]oxane-4-carboxamide
CID 115294821
N-methoxy-2-methylthiolane-2-carboxamide
CID 80980317
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]propanamide
CID 106297187
N-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbutanamide
CID 106298541

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide (CID 106298135) is N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide is CC1(C(=O)NC2(CO)CCOCC2)CCCS1.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide?
The InChIKey is ZKKNRLHKSXXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(3-2-8-17-11)10(15)13-12(9-14)4-6-16-7-5-12/h14H,2-9H2,1H3,(H,13,15).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide?
N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide has a molecular weight of 259.37 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 106298135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).