acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate

C8H15NO4S — CID 177062934

IUPACacetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
SMILESC#C.CC(N)=O.COC(=O)CCSO
InChIInChI=1S/C4H8O3S.C2H5NO.C2H2/c1-7-4(5)2-3-8-6;1-2(3)4;1-2/h6H,2-3H2,1H3;1H3,(H2,3,4);1-2H
InChIKeyLRNASPUDAXIDCM-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.50
Rot. Bonds3

About acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate

acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate (PubChem CID 177062934) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate.

Molecular Properties

Compound Nameacetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
PubChem CID177062934
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameacetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
SMILESC#C.CC(N)=O.COC(=O)CCSO
InChIInChI=1S/C4H8O3S.C2H5NO.C2H2/c1-7-4(5)2-3-8-6;1-2(3)4;1-2/h6H,2-3H2,1H3;1H3,(H2,3,4);1-2H
InChIKeyLRNASPUDAXIDCM-UHFFFAOYSA-N
XLogP0.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
CID 144941805
methyl 3-methyliodanuidylpropanoate
CID 156903426
butyl 3-hydroxysulfanylpropanoate
CID 170200177
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
CID 63582149
methane;methyl 4-oxopentanoate
CID 157451764
methyl 4-oxopentanoate;propan-2-one
CID 102601184

Frequently Asked Questions

What is the IUPAC name of acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate?
The IUPAC name of acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate (CID 177062934) is acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate.
What is the SMILES notation for acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate?
The canonical SMILES for acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate is C#C.CC(N)=O.COC(=O)CCSO.
What is the InChIKey of acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate?
The InChIKey is LRNASPUDAXIDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.C2H5NO.C2H2/c1-7-4(5)2-3-8-6;1-2(3)4;1-2/h6H,2-3H2,1H3;1H3,(H2,3,4);1-2H.
What are the key properties of acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate?
acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate has a molecular weight of 221.28 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate is sourced from PubChem (CID 177062934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).