(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal

C8H17NOS — CID 173481918

IUPAC(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal
SMILESCS[C@H](C)CC(C)[C@H](N)C=O
InChIInChI=1S/C8H17NOS/c1-6(8(9)5-10)4-7(2)11-3/h5-8H,4,9H2,1-3H3/t6?,7-,8-/m1/s1
InChIKeyCFTIFJZDXQJONG-SPDVFEMOSA-N
MW175.30 g/mol
LogP1.29
Rot. Bonds5

About (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal

(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal (PubChem CID 173481918) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal.

Molecular Properties

Compound Name(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal
PubChem CID173481918
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal
SMILESCS[C@H](C)CC(C)[C@H](N)C=O
InChIInChI=1S/C8H17NOS/c1-6(8(9)5-10)4-7(2)11-3/h5-8H,4,9H2,1-3H3/t6?,7-,8-/m1/s1
InChIKeyCFTIFJZDXQJONG-SPDVFEMOSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-4-sulfanylbutanal
CID 87494692
(2R)-2-amino-3-methylbutanal;ethane
CID 158862704
3-amino-2-methyl-5-methylsulfanylhexan-2-ol
CID 134285920
(2R)-2-amino-3-methylsulfanylpropanal
CID 56634175
(2S,3R,4R)-2-amino-3,4,5-trihydroxyhexanal
CID 131227229
3-amino-2-methylsulfanylpropanal
CID 147057489
(2S,3R,4S,5R)-2-amino-3,4,5-trihydroxyhexanal
CID 5460919
(2R,3R,4S,5R,7R,8R,9R,10R)-2-amino-3,4,5,7,8,9,10-heptahydroxyundecanedial
CID 21126222
2-(3-methylsulfanylbutylamino)ethanesulfonamide
CID 114385215
(3S)-3-methylsulfanylbutan-1-amine
CID 51892089
2,4,5-trimethylhexanal
CID 21437617
N,N-dimethyl-5-methylsulfanylhexan-3-amine
CID 177172917

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal?
The IUPAC name of (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal (CID 173481918) is (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal.
What is the SMILES notation for (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal?
The canonical SMILES for (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal is CS[C@H](C)CC(C)[C@H](N)C=O.
What is the InChIKey of (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal?
The InChIKey is CFTIFJZDXQJONG-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H17NOS/c1-6(8(9)5-10)4-7(2)11-3/h5-8H,4,9H2,1-3H3/t6?,7-,8-/m1/s1.
What are the key properties of (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal?
(2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal has a molecular weight of 175.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-amino-3-methyl-5-methylsulfanylhexanal is sourced from PubChem (CID 173481918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).