N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide

C9H13NOS — CID 89359264

IUPACN-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CCC(S)C=C1
InChIInChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3-5,8,12H,2,6H2,1H3,(H,10,11)
InChIKeySSVBDIBCGGMWBN-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.65
Rot. Bonds2

About N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide

N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide (PubChem CID 89359264) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
PubChem CID89359264
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC NameN-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CCC(S)C=C1
InChIInChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3-5,8,12H,2,6H2,1H3,(H,10,11)
InChIKeySSVBDIBCGGMWBN-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The IUPAC name of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide (CID 89359264) is N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide.
What is the SMILES notation for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The canonical SMILES for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide is CCC(=O)NC1=CCC(S)C=C1.
What is the InChIKey of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
The InChIKey is SSVBDIBCGGMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3-5,8,12H,2,6H2,1H3,(H,10,11).
What are the key properties of N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide?
N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide has a molecular weight of 183.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide is sourced from PubChem (CID 89359264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).