(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine

C16H20ClNO2S — CID 97238815

IUPAC(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN(CC#Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO2S/c1-2-10-18(15-9-12-21(19,20)13-15)11-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15H,2,9-13H2,1H3/t15-/m0/s1
InChIKeyBUINXEOMAHTKPV-HNNXBMFYSA-N
MW325.86 g/mol
LogP2.59
Rot. Bonds4

About (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine

(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine (PubChem CID 97238815) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
PubChem CID97238815
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN(CC#Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO2S/c1-2-10-18(15-9-12-21(19,20)13-15)11-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15H,2,9-13H2,1H3/t15-/m0/s1
InChIKeyBUINXEOMAHTKPV-HNNXBMFYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
N-[4-(2-chlorophenoxy)phenyl]-2-[(1,1-dioxothiolan-3-yl)-propylamino]acetamide
CID 55627434
5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
CID 95618032
5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
CID 42933840
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 100701769
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-6-oxo-N-propylpyridine-3-carboxamide
CID 112806745
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine?
The IUPAC name of (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine (CID 97238815) is (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine?
The canonical SMILES for (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine is CCCN(CC#Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine?
The InChIKey is BUINXEOMAHTKPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-2-10-18(15-9-12-21(19,20)13-15)11-5-7-14-6-3-4-8-16(14)17/h3-4,6,8,15H,2,9-13H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine?
(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine has a molecular weight of 325.86 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine is sourced from PubChem (CID 97238815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).