S-[(3S)-3-aminobutyl] ethanethioate

C6H13NOS — CID 55285590

IUPACS-[(3S)-3-aminobutyl] ethanethioate
SMILESCC(=O)SCC[C@H](C)N
InChIInChI=1S/C6H13NOS/c1-5(7)3-4-9-6(2)8/h5H,3-4,7H2,1-2H3/t5-/m0/s1
InChIKeyIZFBBKSKDZEHQQ-YFKPBYRVSA-N
MW147.24 g/mol
LogP1.00
Rot. Bonds3

About S-[(3S)-3-aminobutyl] ethanethioate

S-[(3S)-3-aminobutyl] ethanethioate (PubChem CID 55285590) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is S-[(3S)-3-aminobutyl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-3-aminobutyl] ethanethioate
PubChem CID55285590
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameS-[(3S)-3-aminobutyl] ethanethioate
SMILESCC(=O)SCC[C@H](C)N
InChIInChI=1S/C6H13NOS/c1-5(7)3-4-9-6(2)8/h5H,3-4,7H2,1-2H3/t5-/m0/s1
InChIKeyIZFBBKSKDZEHQQ-YFKPBYRVSA-N
XLogP1.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-methylhexyl) ethanethioate
CID 123530328
S-(4-methylpentyl) ethanethioate
CID 58676407
S-(3-hydroxypentyl) ethanethioate
CID 130124835
ethyl 5-(2-acetylsulfanylethylamino)-2-amino-5-oxopentanoate
CID 154680317
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
S-(2-iodoethyl) ethanethioate
CID 19083077
6-amino-3-methylheptan-2-one
CID 171808053
4-acetylsulfanyl-1-methoxy-1-oxobutane-2-sulfonic acid
CID 53247993
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
CID 66233957
ethyl 2-(3-aminobutylsulfanyl)butanoate
CID 66233454
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-3-aminobutyl] ethanethioate?
The IUPAC name of S-[(3S)-3-aminobutyl] ethanethioate (CID 55285590) is S-[(3S)-3-aminobutyl] ethanethioate.
What is the SMILES notation for S-[(3S)-3-aminobutyl] ethanethioate?
The canonical SMILES for S-[(3S)-3-aminobutyl] ethanethioate is CC(=O)SCC[C@H](C)N.
What is the InChIKey of S-[(3S)-3-aminobutyl] ethanethioate?
The InChIKey is IZFBBKSKDZEHQQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NOS/c1-5(7)3-4-9-6(2)8/h5H,3-4,7H2,1-2H3/t5-/m0/s1.
What are the key properties of S-[(3S)-3-aminobutyl] ethanethioate?
S-[(3S)-3-aminobutyl] ethanethioate has a molecular weight of 147.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-3-aminobutyl] ethanethioate is sourced from PubChem (CID 55285590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).