1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine

C15H28N2S — CID 129125616

IUPAC1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine
SMILESNCCC(N)C1CCCC2C3CCCCC3SC12
InChIInChI=1S/C15H28N2S/c16-9-8-13(17)12-6-3-5-11-10-4-1-2-7-14(10)18-15(11)12/h10-15H,1-9,16-17H2
InChIKeyPPMWXYGZLAEJQA-UHFFFAOYSA-N
MW268.47 g/mol
LogP2.75
Rot. Bonds3

About 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine

1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine (PubChem CID 129125616) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine
PubChem CID129125616
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine
SMILESNCCC(N)C1CCCC2C3CCCCC3SC12
InChIInChI=1S/C15H28N2S/c16-9-8-13(17)12-6-3-5-11-10-4-1-2-7-14(10)18-15(11)12/h10-15H,1-9,16-17H2
InChIKeyPPMWXYGZLAEJQA-UHFFFAOYSA-N
XLogP2.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine?
The IUPAC name of 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine (CID 129125616) is 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine?
The canonical SMILES for 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine is NCCC(N)C1CCCC2C3CCCCC3SC12.
What is the InChIKey of 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine?
The InChIKey is PPMWXYGZLAEJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c16-9-8-13(17)12-6-3-5-11-10-4-1-2-7-14(10)18-15(11)12/h10-15H,1-9,16-17H2.
What are the key properties of 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine?
1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine has a molecular weight of 268.47 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)propane-1,3-diamine is sourced from PubChem (CID 129125616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).