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

C12H27NOS — CID 3040151

IUPAC1-(diethylamino)-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)CN(CC)CC
InChIInChI=1S/C12H27NOS/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3/h12,14H,4-11H2,1-3H3
InChIKeyUWCRALAQPGVOCJ-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.61
Rot. Bonds10

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

1-(diethylamino)-3-pentylsulfanylpropan-2-ol (PubChem CID 3040151) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 1-(diethylamino)-3-pentylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-pentylsulfanylpropan-2-ol
PubChem CID3040151
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name1-(diethylamino)-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)CN(CC)CC
InChIInChI=1S/C12H27NOS/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3/h12,14H,4-11H2,1-3H3
InChIKeyUWCRALAQPGVOCJ-UHFFFAOYSA-N
XLogP2.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.61
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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Related Compounds

1-(Butylthio)-3-piperidin-1-ylpropan-2-ol
CID 2858776
n:2 Fluorotelomer thio hydroxy ammonium, n=2
CID 101479853
1-(Diethylamino)-3-(pentylsulfanyl)propan-2-ol--hydrogen chloride (1/1)
CID 3040150
2-Propanol, 1-(dibutylamino)-3-((1-methylethyl)thio)-, hydrochloride
CID 3040152
1-(2,2-Dimethylthiomorpholin-4-yl)propan-2-ol
CID 116406132
3-(Diethylamino)-2-hydroxypropyl diethylcarbamodithioate
CID 129845273
1-(Dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
CID 3040153
(2S)-3-[2-tert-butylsulfanylethyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 100751375
(2R)-3-[2-tert-butylsulfanylethyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 100751382
2-[3-Ethylsulfanylpropyl(2,2,2-trifluoroethyl)amino]ethanol
CID 103865021
2-[2,2-Difluoroethyl(3-ethylsulfanylpropyl)amino]ethanol
CID 107485382
1,1,1-Trifluoro-3-[methyl-[2-(2-methylpropylsulfanyl)ethyl]amino]propan-2-ol
CID 109967782

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol?
The IUPAC name of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol (CID 3040151) is 1-(diethylamino)-3-pentylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-pentylsulfanylpropan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-pentylsulfanylpropan-2-ol is CCCCCSCC(O)CN(CC)CC.
What is the InChIKey of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol?
The InChIKey is UWCRALAQPGVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-4-7-8-9-15-11-12(14)10-13(5-2)6-3/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-(diethylamino)-3-pentylsulfanylpropan-2-ol?
1-(diethylamino)-3-pentylsulfanylpropan-2-ol has a molecular weight of 233.42 g/mol, XLogP of 2.61, 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 is sourced from PubChem (CID 3040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).