2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide

C10H17NOS — CID 87651803

IUPAC2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide
SMILESCC(=CC1CCC(S)CC1)C(N)=O
InChIInChI=1S/C10H17NOS/c1-7(10(11)12)6-8-2-4-9(13)5-3-8/h6,8-9,13H,2-5H2,1H3,(H2,11,12)
InChIKeyKFSUEJGCKHUTCR-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.91
Rot. Bonds2

About 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide

2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide (PubChem CID 87651803) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide
PubChem CID87651803
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide
SMILESCC(=CC1CCC(S)CC1)C(N)=O
InChIInChI=1S/C10H17NOS/c1-7(10(11)12)6-8-2-4-9(13)5-3-8/h6,8-9,13H,2-5H2,1H3,(H2,11,12)
InChIKeyKFSUEJGCKHUTCR-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide?
The IUPAC name of 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide (CID 87651803) is 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide?
The canonical SMILES for 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide is CC(=CC1CCC(S)CC1)C(N)=O.
What is the InChIKey of 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide?
The InChIKey is KFSUEJGCKHUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-7(10(11)12)6-8-2-4-9(13)5-3-8/h6,8-9,13H,2-5H2,1H3,(H2,11,12).
What are the key properties of 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide?
2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide has a molecular weight of 199.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-sulfanylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 87651803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).