1-(dimethylamino)-3-hexylsulfanylpropan-2-ol

C11H25NOS — CID 13417941

IUPAC1-(dimethylamino)-3-hexylsulfanylpropan-2-ol
SMILESCCCCCCSCC(O)CN(C)C
InChIInChI=1S/C11H25NOS/c1-4-5-6-7-8-14-10-11(13)9-12(2)3/h11,13H,4-10H2,1-3H3
InChIKeyXKCIAWOJAYTPFA-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.22
Rot. Bonds9

About 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol

1-(dimethylamino)-3-hexylsulfanylpropan-2-ol (PubChem CID 13417941) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-hexylsulfanylpropan-2-ol
PubChem CID13417941
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name1-(dimethylamino)-3-hexylsulfanylpropan-2-ol
SMILESCCCCCCSCC(O)CN(C)C
InChIInChI=1S/C11H25NOS/c1-4-5-6-7-8-14-10-11(13)9-12(2)3/h11,13H,4-10H2,1-3H3
InChIKeyXKCIAWOJAYTPFA-UHFFFAOYSA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-3-hexylsulfanylpropan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol (CID 13417941) is 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol is CCCCCCSCC(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol?
The InChIKey is XKCIAWOJAYTPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-4-5-6-7-8-14-10-11(13)9-12(2)3/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol?
1-(dimethylamino)-3-hexylsulfanylpropan-2-ol has a molecular weight of 219.39 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-hexylsulfanylpropan-2-ol is sourced from PubChem (CID 13417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).