7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine

C10H13NS — CID 89319332

IUPAC7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)SC1=CC=CCC=C1N
InChIInChI=1S/C10H13NS/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3,5-7H,1,4,11H2,2H3
InChIKeyPFXVZFZJHHNEQJ-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.94
Rot. Bonds2

About 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine

7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine (PubChem CID 89319332) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine
PubChem CID89319332
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESC=C(C)SC1=CC=CCC=C1N
InChIInChI=1S/C10H13NS/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3,5-7H,1,4,11H2,2H3
InChIKeyPFXVZFZJHHNEQJ-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine (CID 89319332) is 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine is C=C(C)SC1=CC=CCC=C1N.
What is the InChIKey of 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is PFXVZFZJHHNEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3,5-7H,1,4,11H2,2H3.
What are the key properties of 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine?
7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 179.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-1-en-2-ylsulfanylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 89319332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).