7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde

C9H11NOS — CID 143300835

IUPAC7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCC1(S)C=CC=C(N)C(C=O)=C1
InChIInChI=1S/C9H11NOS/c1-9(12)4-2-3-8(10)7(5-9)6-11/h2-6,12H,10H2,1H3
InChIKeyKTIDOKLXMQEYMW-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.21
Rot. Bonds1

About 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde

7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143300835) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143300835
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCC1(S)C=CC=C(N)C(C=O)=C1
InChIInChI=1S/C9H11NOS/c1-9(12)4-2-3-8(10)7(5-9)6-11/h2-6,12H,10H2,1H3
InChIKeyKTIDOKLXMQEYMW-UHFFFAOYSA-N
XLogP1.21
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-1H-cyclohepta[b]pyrrole-7-thiol
CID 144790122
7-methyl-1H-cyclohepta[c]pyrazole-7-thiol
CID 144790115
(5Z,7E)-8-amino-3-methylcycloocta-1,2,5,7-tetraene-1-carbaldehyde
CID 176526109
6-ethyl-6-methylazepine-2-carbaldehyde
CID 175623753
6-methylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 22726424
tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
CID 143839671
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
8-amino-2,2-dimethyl-3H-imidazo[1,2-a]pyridine-3-carbaldehyde
CID 142650775
2-amino-3-(5,5-dimethylcyclopenta-1,3-dien-1-yl)propanal
CID 166942699
2,6,6-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 10103330
4-amino-2-(3-amino-6-formyl-2-methylphenyl)-3-methylbenzaldehyde
CID 155385012
5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19605004

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde (CID 143300835) is 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde is CC1(S)C=CC=C(N)C(C=O)=C1.
What is the InChIKey of 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is KTIDOKLXMQEYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-9(12)4-2-3-8(10)7(5-9)6-11/h2-6,12H,10H2,1H3.
What are the key properties of 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde?
7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-methyl-3-sulfanylcyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143300835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).