(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine

C14H21NO2S — CID 166922619

IUPAC(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
SMILESCCCSc1cc(OC)c2c(c1OC)CC2CN
InChIInChI=1S/C14H21NO2S/c1-4-5-18-12-7-11(16-2)13-9(8-15)6-10(13)14(12)17-3/h7,9H,4-6,8,15H2,1-3H3
InChIKeyXGECULCVIOQQLX-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.80
Rot. Bonds6

About (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine

(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine (PubChem CID 166922619) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine.

Molecular Properties

Compound Name(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
PubChem CID166922619
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
SMILESCCCSc1cc(OC)c2c(c1OC)CC2CN
InChIInChI=1S/C14H21NO2S/c1-4-5-18-12-7-11(16-2)13-9(8-15)6-10(13)14(12)17-3/h7,9H,4-6,8,15H2,1-3H3
InChIKeyXGECULCVIOQQLX-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine?
The IUPAC name of (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine (CID 166922619) is (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine.
What is the SMILES notation for (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine?
The canonical SMILES for (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine is CCCSc1cc(OC)c2c(c1OC)CC2CN.
What is the InChIKey of (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine?
The InChIKey is XGECULCVIOQQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-5-18-12-7-11(16-2)13-9(8-15)6-10(13)14(12)17-3/h7,9H,4-6,8,15H2,1-3H3.
What are the key properties of (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine?
(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine has a molecular weight of 267.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine is sourced from PubChem (CID 166922619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).