(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal

C7H14O4S — CID 135056544

IUPAC(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal
SMILESO=CC[C@H](O)[C@H](O)CSCCO
InChIInChI=1S/C7H14O4S/c8-2-1-6(10)7(11)5-12-4-3-9/h2,6-7,9-11H,1,3-5H2/t6-,7+/m0/s1
InChIKeyCSYCCKMJFXHYAR-NKWVEPMBSA-N
MW194.25 g/mol
LogP-0.98
Rot. Bonds7

About (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal

(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal (PubChem CID 135056544) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal
PubChem CID135056544
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal
SMILESO=CC[C@H](O)[C@H](O)CSCCO
InChIInChI=1S/C7H14O4S/c8-2-1-6(10)7(11)5-12-4-3-9/h2,6-7,9-11H,1,3-5H2/t6-,7+/m0/s1
InChIKeyCSYCCKMJFXHYAR-NKWVEPMBSA-N
XLogP-0.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal?
The IUPAC name of (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal (CID 135056544) is (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal is O=CC[C@H](O)[C@H](O)CSCCO.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal?
The InChIKey is CSYCCKMJFXHYAR-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H14O4S/c8-2-1-6(10)7(11)5-12-4-3-9/h2,6-7,9-11H,1,3-5H2/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal?
(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal has a molecular weight of 194.25 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal is sourced from PubChem (CID 135056544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).