N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide

C12H21NO2S — CID 71989488

IUPACN-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H21NO2S/c1-3-4-10(2)11(14)13-9-12(15)5-7-16-8-6-12/h4,15H,3,5-9H2,1-2H3,(H,13,14)
InChIKeyLFNSGOPSDSKQOY-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.72
Rot. Bonds4

About N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide

N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide (PubChem CID 71989488) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
PubChem CID71989488
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C12H21NO2S/c1-3-4-10(2)11(14)13-9-12(15)5-7-16-8-6-12/h4,15H,3,5-9H2,1-2H3,(H,13,14)
InChIKeyLFNSGOPSDSKQOY-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide (CID 71989488) is N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide is CCC=C(C)C(=O)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide?
The InChIKey is LFNSGOPSDSKQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-3-4-10(2)11(14)13-9-12(15)5-7-16-8-6-12/h4,15H,3,5-9H2,1-2H3,(H,13,14).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide?
N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide has a molecular weight of 243.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 71989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).