2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene

C18H25NS — CID 175085079

IUPAC2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene
SMILESCCCc1ccccc1.Cc1cccc(C(C)N)c1S
InChIInChI=1S/C9H13NS.C9H12/c1-6-4-3-5-8(7(2)10)9(6)11;1-2-6-9-7-4-3-5-8-9/h3-5,7,11H,10H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyUCQBTMPJDYIGDG-UHFFFAOYSA-N
MW287.47 g/mol
LogP4.94
Rot. Bonds3

About 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene

2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene (PubChem CID 175085079) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene.

Molecular Properties

Compound Name2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene
PubChem CID175085079
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene
SMILESCCCc1ccccc1.Cc1cccc(C(C)N)c1S
InChIInChI=1S/C9H13NS.C9H12/c1-6-4-3-5-8(7(2)10)9(6)11;1-2-6-9-7-4-3-5-8-9/h3-5,7,11H,10H2,1-2H3;3-5,7-8H,2,6H2,1H3
InChIKeyUCQBTMPJDYIGDG-UHFFFAOYSA-N
XLogP4.94
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene?
The IUPAC name of 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene (CID 175085079) is 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene.
What is the SMILES notation for 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene?
The canonical SMILES for 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene is CCCc1ccccc1.Cc1cccc(C(C)N)c1S.
What is the InChIKey of 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene?
The InChIKey is UCQBTMPJDYIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C9H12/c1-6-4-3-5-8(7(2)10)9(6)11;1-2-6-9-7-4-3-5-8-9/h3-5,7,11H,10H2,1-2H3;3-5,7-8H,2,6H2,1H3.
What are the key properties of 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene?
2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene has a molecular weight of 287.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-6-methylbenzenethiol;propylbenzene is sourced from PubChem (CID 175085079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).