2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine

C9H15NS — CID 89423582

IUPAC2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCC(C)SC1=C(N)C=CCC1
InChIInChI=1S/C9H15NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3,5,7H,4,6,10H2,1-2H3
InChIKeyLWBONBCETCHMIR-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.65
Rot. Bonds2

About 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine

2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine (PubChem CID 89423582) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine
PubChem CID89423582
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCC(C)SC1=C(N)C=CCC1
InChIInChI=1S/C9H15NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3,5,7H,4,6,10H2,1-2H3
InChIKeyLWBONBCETCHMIR-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine (CID 89423582) is 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine is CC(C)SC1=C(N)C=CCC1.
What is the InChIKey of 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine?
The InChIKey is LWBONBCETCHMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3,5,7H,4,6,10H2,1-2H3.
What are the key properties of 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine?
2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine has a molecular weight of 169.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89423582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).