(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal

C9H11NOS — CID 173225658

IUPAC(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal
SMILESC[C@@H](C=O)NC1=CC=CCC1=S
InChIInChI=1S/C9H11NOS/c1-7(6-11)10-8-4-2-3-5-9(8)12/h2-4,6-7,10H,5H2,1H3/t7-/m0/s1
InChIKeyZKPFAHOBPMQWEN-ZETCQYMHSA-N
MW181.26 g/mol
LogP1.38
Rot. Bonds3

About (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal

(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal (PubChem CID 173225658) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal.

Molecular Properties

Compound Name(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal
PubChem CID173225658
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal
SMILESC[C@@H](C=O)NC1=CC=CCC1=S
InChIInChI=1S/C9H11NOS/c1-7(6-11)10-8-4-2-3-5-9(8)12/h2-4,6-7,10H,5H2,1H3/t7-/m0/s1
InChIKeyZKPFAHOBPMQWEN-ZETCQYMHSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal?
The IUPAC name of (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal (CID 173225658) is (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal.
What is the SMILES notation for (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal?
The canonical SMILES for (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal is C[C@@H](C=O)NC1=CC=CCC1=S.
What is the InChIKey of (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal?
The InChIKey is ZKPFAHOBPMQWEN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7(6-11)10-8-4-2-3-5-9(8)12/h2-4,6-7,10H,5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal?
(2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal has a molecular weight of 181.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)amino]propanal is sourced from PubChem (CID 173225658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).