2,3-bis(3-aminopropylsulfanyl)propan-1-ol

C9H22N2OS2 — CID 86169687

IUPAC2,3-bis(3-aminopropylsulfanyl)propan-1-ol
SMILESNCCCSCC(CO)SCCCN
InChIInChI=1S/C9H22N2OS2/c10-3-1-5-13-8-9(7-12)14-6-2-4-11/h9,12H,1-8,10-11H2
InChIKeyIEWKHFFJKMJUHL-UHFFFAOYSA-N
MW238.42 g/mol
LogP0.51
Rot. Bonds10

About 2,3-bis(3-aminopropylsulfanyl)propan-1-ol

2,3-bis(3-aminopropylsulfanyl)propan-1-ol (PubChem CID 86169687) has the molecular formula C9H22N2OS2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 2,3-bis(3-aminopropylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2,3-bis(3-aminopropylsulfanyl)propan-1-ol
PubChem CID86169687
Molecular FormulaC9H22N2OS2
Molecular Weight238.42 g/mol
Exact Mass238.12
IUPAC Name2,3-bis(3-aminopropylsulfanyl)propan-1-ol
SMILESNCCCSCC(CO)SCCCN
InChIInChI=1S/C9H22N2OS2/c10-3-1-5-13-8-9(7-12)14-6-2-4-11/h9,12H,1-8,10-11H2
InChIKeyIEWKHFFJKMJUHL-UHFFFAOYSA-N
XLogP0.51
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol
CID 159470614
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
CID 150798859
3-(2-hydroxyethylsulfanyl)-2-[1-hydroxy-3-(2-hydroxyethylsulfanyl)propan-2-yl]sulfanylpropan-1-ol
CID 23072601
4-[2,3-bis[(4-hydrazinyl-4-oxobutyl)sulfanyl]propylsulfanyl]butanehydrazide;methane
CID 157227391
3-[3-(2-hydroxyethylsulfanyl)-2-sulfanylpropyl]sulfanyl-2-(2-sulfanylethylsulfanyl)propan-1-ol
CID 153325254
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862
1-(3-aminopropylsulfanyl)-3-cyclopentylpropan-2-ol
CID 103158859
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
2-dodecylsulfanyltetradecan-1-ol
CID 23171959

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-aminopropylsulfanyl)propan-1-ol?
The IUPAC name of 2,3-bis(3-aminopropylsulfanyl)propan-1-ol (CID 86169687) is 2,3-bis(3-aminopropylsulfanyl)propan-1-ol.
What is the SMILES notation for 2,3-bis(3-aminopropylsulfanyl)propan-1-ol?
The canonical SMILES for 2,3-bis(3-aminopropylsulfanyl)propan-1-ol is NCCCSCC(CO)SCCCN.
What is the InChIKey of 2,3-bis(3-aminopropylsulfanyl)propan-1-ol?
The InChIKey is IEWKHFFJKMJUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2OS2/c10-3-1-5-13-8-9(7-12)14-6-2-4-11/h9,12H,1-8,10-11H2.
What are the key properties of 2,3-bis(3-aminopropylsulfanyl)propan-1-ol?
2,3-bis(3-aminopropylsulfanyl)propan-1-ol has a molecular weight of 238.42 g/mol, XLogP of 0.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-aminopropylsulfanyl)propan-1-ol is sourced from PubChem (CID 86169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).