1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride

C12H28ClNOS — CID 3040150

IUPAC1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride
SMILESCCCCCSCC(O)CN(CC)CC.Cl
InChIInChI=1S/C12H27NOS.ClH/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3;/h12,14H,4-11H2,1-3H3;1H
InChIKeyPWTIUCIMMUOHBN-UHFFFAOYSA-N
MW269.88 g/mol
LogP3.03
Rot. Bonds10

About 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride

1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride (PubChem CID 3040150) has the molecular formula C12H28ClNOS and a molecular weight of 269.88 g/mol. Its IUPAC name is 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride
PubChem CID3040150
Molecular FormulaC12H28ClNOS
Molecular Weight269.88 g/mol
Exact Mass269.16
IUPAC Name1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride
SMILESCCCCCSCC(O)CN(CC)CC.Cl
InChIInChI=1S/C12H27NOS.ClH/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3;/h12,14H,4-11H2,1-3H3;1H
InChIKeyPWTIUCIMMUOHBN-UHFFFAOYSA-N
XLogP3.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.88
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride?
The IUPAC name of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride (CID 3040150) is 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride is CCCCCSCC(O)CN(CC)CC.Cl.
What is the InChIKey of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride?
The InChIKey is PWTIUCIMMUOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS.ClH/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3;/h12,14H,4-11H2,1-3H3;1H.
What are the key properties of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride?
1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride has a molecular weight of 269.88 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-pentylsulfanylpropan-2-ol;hydrochloride is sourced from PubChem (CID 3040150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).