[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine

C9H15NS — CID 153332396

IUPAC[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCSCC1C=CC(CN)=CC1
InChIInChI=1S/C9H15NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-4,9H,5-7,10H2,1H3
InChIKeyDRGFYLIOJQNFNW-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.81
Rot. Bonds3

About [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine

[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 153332396) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID153332396
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESCSCC1C=CC(CN)=CC1
InChIInChI=1S/C9H15NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-4,9H,5-7,10H2,1H3
InChIKeyDRGFYLIOJQNFNW-UHFFFAOYSA-N
XLogP1.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine (CID 153332396) is [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine is CSCC1C=CC(CN)=CC1.
What is the InChIKey of [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is DRGFYLIOJQNFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-4,9H,5-7,10H2,1H3.
What are the key properties of [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine?
[4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 169.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 153332396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).