3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine

C11H19NS — CID 139380626

IUPAC3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(C)C(N)=C1SC(C)C
InChIInChI=1S/C11H19NS/c1-7(2)13-11-9(4)6-5-8(3)10(11)12/h6-8H,5,12H2,1-4H3
InChIKeyZLIMDYWATSLOAS-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.28
Rot. Bonds2

About 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine

3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine (PubChem CID 139380626) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine
PubChem CID139380626
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(C)C(N)=C1SC(C)C
InChIInChI=1S/C11H19NS/c1-7(2)13-11-9(4)6-5-8(3)10(11)12/h6-8H,5,12H2,1-4H3
InChIKeyZLIMDYWATSLOAS-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine (CID 139380626) is 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine is CC1=CCC(C)C(N)=C1SC(C)C.
What is the InChIKey of 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine?
The InChIKey is ZLIMDYWATSLOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-7(2)13-11-9(4)6-5-8(3)10(11)12/h6-8H,5,12H2,1-4H3.
What are the key properties of 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine?
3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine has a molecular weight of 197.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-propan-2-ylsulfanylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 139380626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).