N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide

C9H13NOS — CID 153172198

IUPACN-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CC=C(S)CC1
InChIInChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3,5,12H,2,4,6H2,1H3,(H,10,11)
InChIKeyWELIMXKNLYVYRN-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.00
Rot. Bonds2

About N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide

N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide (PubChem CID 153172198) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
PubChem CID153172198
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC NameN-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCCC(=O)NC1=CC=C(S)CC1
InChIInChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3,5,12H,2,4,6H2,1H3,(H,10,11)
InChIKeyWELIMXKNLYVYRN-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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-1,3-dien-1-yl)propanamide?
The IUPAC name of N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide (CID 153172198) is N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide.
What is the SMILES notation for N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
The canonical SMILES for N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide is CCC(=O)NC1=CC=C(S)CC1.
What is the InChIKey of N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
The InChIKey is WELIMXKNLYVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-9(11)10-7-3-5-8(12)6-4-7/h3,5,12H,2,4,6H2,1H3,(H,10,11).
What are the key properties of N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide has a molecular weight of 183.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide is sourced from PubChem (CID 153172198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).