N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine

C10H21NO3S — CID 115708252

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO3S/c1-8(9(2)14-3)11-6-10-4-5-15(12,13)7-10/h8-11H,4-7H2,1-3H3
InChIKeyYDAXRCAVCIGPNM-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.43
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine (PubChem CID 115708252) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
PubChem CID115708252
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO3S/c1-8(9(2)14-3)11-6-10-4-5-15(12,13)7-10/h8-11H,4-7H2,1-3H3
InChIKeyYDAXRCAVCIGPNM-UHFFFAOYSA-N
XLogP0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914819
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
3-methoxy-N-(thiolan-3-ylmethyl)butan-2-amine
CID 107295324
N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914501
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine (CID 115708252) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine is COC(C)C(C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine?
The InChIKey is YDAXRCAVCIGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-8(9(2)14-3)11-6-10-4-5-15(12,13)7-10/h8-11H,4-7H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine has a molecular weight of 235.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine is sourced from PubChem (CID 115708252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).