2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide

C9H19NO4S — CID 79683287

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSCC(O)CO
InChIInChI=1S/C9H19NO4S/c1-14-4-2-3-10-9(13)7-15-6-8(12)5-11/h8,11-12H,2-7H2,1H3,(H,10,13)
InChIKeyVALLDGDWWCSQJT-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.77
Rot. Bonds9

About 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide

2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide (PubChem CID 79683287) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide
PubChem CID79683287
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSCC(O)CO
InChIInChI=1S/C9H19NO4S/c1-14-4-2-3-10-9(13)7-15-6-8(12)5-11/h8,11-12H,2-7H2,1H3,(H,10,13)
InChIKeyVALLDGDWWCSQJT-UHFFFAOYSA-N
XLogP-0.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 123401479
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
2-(2,3-dihydroxypropylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 79681883
2-(2-hydroxyethylamino)-N-(3-methoxypropyl)acetamide
CID 60647414
2-[(5-hydroxy-4-methylpentyl)amino]-N-(3-methoxypropyl)acetamide
CID 114151909
2-hydroxy-N-(3-methoxypropyl)propanamide
CID 43558715
2-(2-methoxyethylamino)-N-(3-methoxypropyl)acetamide;hydrochloride
CID 119672351
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-(3-methoxypropyl)acetamide
CID 107152050
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]acetic acid
CID 43466021

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide (CID 79683287) is 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide?
The InChIKey is VALLDGDWWCSQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-14-4-2-3-10-9(13)7-15-6-8(12)5-11/h8,11-12H,2-7H2,1H3,(H,10,13).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide?
2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide has a molecular weight of 237.32 g/mol, XLogP of -0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 79683287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).