[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone

C14H20N2O2S — CID 107031700

IUPAC[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cccc(S)c1
InChIInChI=1S/C14H20N2O2S/c1-15(2)8-11-7-12(17)9-16(11)14(18)10-4-3-5-13(19)6-10/h3-6,11-12,17,19H,7-9H2,1-2H3
InChIKeyDVVYNSDRCWVCIG-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.11
Rot. Bonds3

About [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone (PubChem CID 107031700) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
PubChem CID107031700
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cccc(S)c1
InChIInChI=1S/C14H20N2O2S/c1-15(2)8-11-7-12(17)9-16(11)14(18)10-4-3-5-13(19)6-10/h3-6,11-12,17,19H,7-9H2,1-2H3
InChIKeyDVVYNSDRCWVCIG-UHFFFAOYSA-N
XLogP1.11
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 66054865
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
CID 107031692
(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81295352
(2-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056211
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 114821788
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 66057048
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 66054860
(2-amino-6-methoxyphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81395422
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 66052386

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone (CID 107031700) is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone is CN(C)CC1CC(O)CN1C(=O)c1cccc(S)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
The InChIKey is DVVYNSDRCWVCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15(2)8-11-7-12(17)9-16(11)14(18)10-4-3-5-13(19)6-10/h3-6,11-12,17,19H,7-9H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone?
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone has a molecular weight of 280.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone is sourced from PubChem (CID 107031700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).