(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine

C15H22ClNO3S — CID 99851290

IUPAC(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine
SMILESCC[C@H](CN[C@@H]1CCCS(=O)(=O)C1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClNO3S/c1-2-13(20-15-8-4-3-7-14(15)16)10-17-12-6-5-9-21(18,19)11-12/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyHJKMKTIOPNQAAW-CHWSQXEVSA-N
MW331.87 g/mol
LogP2.66
Rot. Bonds6

About (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine

(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine (PubChem CID 99851290) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine
PubChem CID99851290
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine
SMILESCC[C@H](CN[C@@H]1CCCS(=O)(=O)C1)Oc1ccccc1Cl
InChIInChI=1S/C15H22ClNO3S/c1-2-13(20-15-8-4-3-7-14(15)16)10-17-12-6-5-9-21(18,19)11-12/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3/t12-,13-/m1/s1
InChIKeyHJKMKTIOPNQAAW-CHWSQXEVSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-4-methylphenoxy)butyl]cyclopropanamine
CID 62672229
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
N-(2-phenoxybutyl)cyclopentanamine
CID 54798929
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
N-[2-(2-chlorophenoxy)butyl]piperidine-2-carboxamide
CID 119340528
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
(2S)-2-(2-chlorophenoxy)butan-1-amine
CID 94266424

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine?
The IUPAC name of (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine (CID 99851290) is (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine?
The canonical SMILES for (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine is CC[C@H](CN[C@@H]1CCCS(=O)(=O)C1)Oc1ccccc1Cl.
What is the InChIKey of (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine?
The InChIKey is HJKMKTIOPNQAAW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-2-13(20-15-8-4-3-7-14(15)16)10-17-12-6-5-9-21(18,19)11-12/h3-4,7-8,12-13,17H,2,5-6,9-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine?
(3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine has a molecular weight of 331.87 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-(2-chlorophenoxy)butyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 99851290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).