1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol

C12H30N2O2S2 — CID 159470614

IUPAC1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol
SMILESCCC(CO)SCCN.CCC(O)CSCCN
InChIInChI=1S/2C6H15NOS/c1-2-6(8)5-9-4-3-7;1-2-6(5-8)9-4-3-7/h2*6,8H,2-5,7H2,1H3
InChIKeyLVTFWDFWHRTTHW-UHFFFAOYSA-N
MW298.52 g/mol
LogP0.90
Rot. Bonds10

About 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol

1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol (PubChem CID 159470614) has the molecular formula C12H30N2O2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol
PubChem CID159470614
Molecular FormulaC12H30N2O2S2
Molecular Weight298.52 g/mol
Exact Mass298.17
IUPAC Name1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol
SMILESCCC(CO)SCCN.CCC(O)CSCCN
InChIInChI=1S/2C6H15NOS/c1-2-6(8)5-9-4-3-7;1-2-6(5-8)9-4-3-7/h2*6,8H,2-5,7H2,1H3
InChIKeyLVTFWDFWHRTTHW-UHFFFAOYSA-N
XLogP0.90
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol?
The IUPAC name of 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol (CID 159470614) is 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol.
What is the SMILES notation for 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol?
The canonical SMILES for 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol is CCC(CO)SCCN.CCC(O)CSCCN.
What is the InChIKey of 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol?
The InChIKey is LVTFWDFWHRTTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NOS/c1-2-6(8)5-9-4-3-7;1-2-6(5-8)9-4-3-7/h2*6,8H,2-5,7H2,1H3.
What are the key properties of 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol?
1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol has a molecular weight of 298.52 g/mol, XLogP of 0.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylsulfanyl)butan-2-ol;2-(2-aminoethylsulfanyl)butan-1-ol is sourced from PubChem (CID 159470614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).