methanethiol;methyl 2-(oxolan-3-ylamino)acetate

C8H17NO3S — CID 156892009

IUPACmethanethiol;methyl 2-(oxolan-3-ylamino)acetate
SMILESCOC(=O)CNC1CCOC1.CS
InChIInChI=1S/C7H13NO3.CH4S/c1-10-7(9)4-8-6-2-3-11-5-6;1-2/h6,8H,2-5H2,1H3;2H,1H3
InChIKeyJRUHWDPDSDGCIE-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.08
Rot. Bonds3

About methanethiol;methyl 2-(oxolan-3-ylamino)acetate

methanethiol;methyl 2-(oxolan-3-ylamino)acetate (PubChem CID 156892009) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is methanethiol;methyl 2-(oxolan-3-ylamino)acetate.

Molecular Properties

Compound Namemethanethiol;methyl 2-(oxolan-3-ylamino)acetate
PubChem CID156892009
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Namemethanethiol;methyl 2-(oxolan-3-ylamino)acetate
SMILESCOC(=O)CNC1CCOC1.CS
InChIInChI=1S/C7H13NO3.CH4S/c1-10-7(9)4-8-6-2-3-11-5-6;1-2/h6,8H,2-5H2,1H3;2H,1H3
InChIKeyJRUHWDPDSDGCIE-UHFFFAOYSA-N
XLogP0.08
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(oxan-3-ylamino)acetate
CID 63364006
methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
CID 123363006
N-cycloheptyl-2-(oxolan-3-ylamino)acetamide
CID 80714047
N-(2-methoxyethyl)oxolan-3-amine
CID 63331660
methyl 4-(oxolan-3-ylsulfamoyl)butanoate
CID 80716402
N-(4-methylphenyl)-2-(oxolan-3-ylamino)acetamide
CID 80713616
N-(2-methoxyethyl)-2-(oxan-3-ylamino)acetamide
CID 63363651
N,N-dimethyl-3-(oxolan-3-ylamino)propanamide
CID 63335526
2-(1,4-dioxepan-6-ylamino)acetic acid
CID 130559487
methyl 3-hydroxy-4-(oxan-4-ylamino)butanoate
CID 115123249
methyl 2-[[2-methyl-2-(oxan-4-yl)propyl]amino]acetate
CID 115233259
N-(4-methoxybutyl)oxolan-3-amine
CID 63335646

Frequently Asked Questions

What is the IUPAC name of methanethiol;methyl 2-(oxolan-3-ylamino)acetate?
The IUPAC name of methanethiol;methyl 2-(oxolan-3-ylamino)acetate (CID 156892009) is methanethiol;methyl 2-(oxolan-3-ylamino)acetate.
What is the SMILES notation for methanethiol;methyl 2-(oxolan-3-ylamino)acetate?
The canonical SMILES for methanethiol;methyl 2-(oxolan-3-ylamino)acetate is COC(=O)CNC1CCOC1.CS.
What is the InChIKey of methanethiol;methyl 2-(oxolan-3-ylamino)acetate?
The InChIKey is JRUHWDPDSDGCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.CH4S/c1-10-7(9)4-8-6-2-3-11-5-6;1-2/h6,8H,2-5H2,1H3;2H,1H3.
What are the key properties of methanethiol;methyl 2-(oxolan-3-ylamino)acetate?
methanethiol;methyl 2-(oxolan-3-ylamino)acetate has a molecular weight of 207.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;methyl 2-(oxolan-3-ylamino)acetate is sourced from PubChem (CID 156892009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).