1-(1-thionitrosopropyl)cyclohexa-1,3-diene

C9H13NS — CID 90890793

IUPAC1-(1-thionitrosopropyl)cyclohexa-1,3-diene
SMILESCCC(N=S)C1=CC=CCC1
InChIInChI=1S/C9H13NS/c1-2-9(10-11)8-6-4-3-5-7-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeyLBOZBFFGBUFQSG-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.77
Rot. Bonds3

About 1-(1-thionitrosopropyl)cyclohexa-1,3-diene

1-(1-thionitrosopropyl)cyclohexa-1,3-diene (PubChem CID 90890793) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-(1-thionitrosopropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1-thionitrosopropyl)cyclohexa-1,3-diene
PubChem CID90890793
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-(1-thionitrosopropyl)cyclohexa-1,3-diene
SMILESCCC(N=S)C1=CC=CCC1
InChIInChI=1S/C9H13NS/c1-2-9(10-11)8-6-4-3-5-7-8/h3-4,6,9H,2,5,7H2,1H3
InChIKeyLBOZBFFGBUFQSG-UHFFFAOYSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Azido-1-ethenylcyclohexene
CID 101490378
1,6-Dihydro-2-propylaniline
CID 129868899
1-Cyclohexa-1,3-dien-1-ylpropan-1-amine
CID 68274385
1-Cyclohexa-1,3-dien-1-ylpropan-1-amine;ethane
CID 141836261
1-(2-Methylcyclohexa-1,3-dien-1-yl)but-3-en-2-amine
CID 141895139
1-cyclohexa-1,3-dien-1-yl-N,N-dimethylpropan-1-amine
CID 145352647
1-(2-Ethenylcyclohexa-1,3-dien-1-yl)propan-1-amine
CID 146227466
2-[(Z)-but-1-enyl]cyclohex-2-en-1-amine
CID 163866012
5-[(3Z,5Z)-hepta-3,5-dienyl]cyclohexa-2,4-dien-1-amine
CID 143636436

Frequently Asked Questions

What is the IUPAC name of 1-(1-thionitrosopropyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1-thionitrosopropyl)cyclohexa-1,3-diene (CID 90890793) is 1-(1-thionitrosopropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1-thionitrosopropyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1-thionitrosopropyl)cyclohexa-1,3-diene is CCC(N=S)C1=CC=CCC1.
What is the InChIKey of 1-(1-thionitrosopropyl)cyclohexa-1,3-diene?
The InChIKey is LBOZBFFGBUFQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-9(10-11)8-6-4-3-5-7-8/h3-4,6,9H,2,5,7H2,1H3.
What are the key properties of 1-(1-thionitrosopropyl)cyclohexa-1,3-diene?
1-(1-thionitrosopropyl)cyclohexa-1,3-diene has a molecular weight of 167.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thionitrosopropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90890793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).