S-methyl (3S)-3-aminoheptanethioate

C8H17NOS — CID 134572409

IUPACS-methyl (3S)-3-aminoheptanethioate
SMILESCCCC[C@H](N)CC(=O)SC
InChIInChI=1S/C8H17NOS/c1-3-4-5-7(9)6-8(10)11-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyJXBXIHYAIQZYNH-ZETCQYMHSA-N
MW175.30 g/mol
LogP1.78
Rot. Bonds5

About S-methyl (3S)-3-aminoheptanethioate

S-methyl (3S)-3-aminoheptanethioate (PubChem CID 134572409) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is S-methyl (3S)-3-aminoheptanethioate.

Molecular Properties

Compound NameS-methyl (3S)-3-aminoheptanethioate
PubChem CID134572409
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameS-methyl (3S)-3-aminoheptanethioate
SMILESCCCC[C@H](N)CC(=O)SC
InChIInChI=1S/C8H17NOS/c1-3-4-5-7(9)6-8(10)11-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyJXBXIHYAIQZYNH-ZETCQYMHSA-N
XLogP1.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.78
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

3-aminononanoic acid
CID 2832746
3-aminoundecanamide
CID 154005326
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
icosane-5,10,16-triamine
CID 88870264
1-methylsulfanyloctan-2-amine
CID 62693396
butyl 3-aminooctanoate
CID 87883876
4-aminotridecan-6-one
CID 116607784
methyl (3S)-3-aminotetradecanoate
CID 162514819
acetic acid;heptatriacontan-19-amine
CID 173373447
7-aminoundecanoic acid
CID 87457372
[(2R)-2-aminohexyl] acetate
CID 15691424
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808

Frequently Asked Questions

What is the IUPAC name of S-methyl (3S)-3-aminoheptanethioate?
The IUPAC name of S-methyl (3S)-3-aminoheptanethioate (CID 134572409) is S-methyl (3S)-3-aminoheptanethioate.
What is the SMILES notation for S-methyl (3S)-3-aminoheptanethioate?
The canonical SMILES for S-methyl (3S)-3-aminoheptanethioate is CCCC[C@H](N)CC(=O)SC.
What is the InChIKey of S-methyl (3S)-3-aminoheptanethioate?
The InChIKey is JXBXIHYAIQZYNH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-4-5-7(9)6-8(10)11-2/h7H,3-6,9H2,1-2H3/t7-/m0/s1.
What are the key properties of S-methyl (3S)-3-aminoheptanethioate?
S-methyl (3S)-3-aminoheptanethioate has a molecular weight of 175.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (3S)-3-aminoheptanethioate is sourced from PubChem (CID 134572409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).