6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

C11H17NOS — CID 129145320

IUPAC6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCSC1C=CC=CC1C(=O)NC(C)C
InChIInChI=1S/C11H17NOS/c1-8(2)12-11(13)9-6-4-5-7-10(9)14-3/h4-10H,1-3H3,(H,12,13)
InChIKeyCJTAEUKFZDMYEO-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.98
Rot. Bonds3

About 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 129145320) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
PubChem CID129145320
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
SMILESCSC1C=CC=CC1C(=O)NC(C)C
InChIInChI=1S/C11H17NOS/c1-8(2)12-11(13)9-6-4-5-7-10(9)14-3/h4-10H,1-3H3,(H,12,13)
InChIKeyCJTAEUKFZDMYEO-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (CID 129145320) is 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is CSC1C=CC=CC1C(=O)NC(C)C.
What is the InChIKey of 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is CJTAEUKFZDMYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8(2)12-11(13)9-6-4-5-7-10(9)14-3/h4-10H,1-3H3,(H,12,13).
What are the key properties of 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?
6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 211.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 129145320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).