1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol

C16H25NOS — CID 20573458

IUPAC1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol
SMILESCN(C)CCC(O)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C16H25NOS/c1-17(2)12-11-16(18)13-7-9-15(10-8-13)19-14-5-3-4-6-14/h7-10,14,16,18H,3-6,11-12H2,1-2H3
InChIKeyKHVNZDDZJLCVEY-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.71
Rot. Bonds6

About 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol

1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol (PubChem CID 20573458) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol.

Molecular Properties

Compound Name1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol
PubChem CID20573458
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol
SMILESCN(C)CCC(O)c1ccc(SC2CCCC2)cc1
InChIInChI=1S/C16H25NOS/c1-17(2)12-11-16(18)13-7-9-15(10-8-13)19-14-5-3-4-6-14/h7-10,14,16,18H,3-6,11-12H2,1-2H3
InChIKeyKHVNZDDZJLCVEY-UHFFFAOYSA-N
XLogP3.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol?
The IUPAC name of 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol (CID 20573458) is 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol.
What is the SMILES notation for 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol?
The canonical SMILES for 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol is CN(C)CCC(O)c1ccc(SC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol?
The InChIKey is KHVNZDDZJLCVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-17(2)12-11-16(18)13-7-9-15(10-8-13)19-14-5-3-4-6-14/h7-10,14,16,18H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol?
1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylsulfanylphenyl)-3-(dimethylamino)propan-1-ol is sourced from PubChem (CID 20573458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).