N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine

C13H27NO3S — CID 55106834

IUPACN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CCOC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-4-7-14-10-13(5-8-17-12(2)3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3
InChIKeyCXEZPQPZIGKFDL-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds8

About N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine

N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine (PubChem CID 55106834) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine
PubChem CID55106834
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CCOC(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-4-7-14-10-13(5-8-17-12(2)3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3
InChIKeyCXEZPQPZIGKFDL-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-[(4-methylsulfonyloxan-4-yl)methyl]butan-1-amine
CID 86804354
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]propan-2-amine
CID 122693623
{[4-(Methanesulfonylmethyl)oxan-4-yl]methyl}(methyl)amine
CID 139514127
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-ethylbutan-1-amine
CID 55083802
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-4-propan-2-yloxybutan-1-amine
CID 55083940
N-methyl-1-[3-[2-(3-methylbutoxy)ethyl]-1,1-dioxothiolan-3-yl]methanamine
CID 55106544
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
CID 55106737
N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
CID 55106738
N-[[1,1-dioxo-3-(oxolan-2-ylmethyl)thiolan-3-yl]methyl]propan-1-amine
CID 55106835
N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-2-amine
CID 55106885
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine
CID 55106981

Frequently Asked Questions

What is the IUPAC name of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine (CID 55106834) is N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine is CCCNCC1(CCOC(C)C)CCS(=O)(=O)C1.
What is the InChIKey of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine?
The InChIKey is CXEZPQPZIGKFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-7-14-10-13(5-8-17-12(2)3)6-9-18(15,16)11-13/h12,14H,4-11H2,1-3H3.
What are the key properties of N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine?
N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,1-dioxo-3-(2-propan-2-yloxyethyl)thiolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 55106834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).