(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol

C5H10OS2 — CID 89359822

IUPAC(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol
SMILESC=C(CS)[C@H](O)CS
InChIInChI=1S/C5H10OS2/c1-4(2-7)5(6)3-8/h5-8H,1-3H2/t5-/m1/s1
InChIKeyNYKQGNMWZPEUNF-RXMQYKEDSA-N
MW150.27 g/mol
LogP0.76
Rot. Bonds3

About (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol

(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol (PubChem CID 89359822) has the molecular formula C5H10OS2 and a molecular weight of 150.27 g/mol. Its IUPAC name is (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol
PubChem CID89359822
Molecular FormulaC5H10OS2
Molecular Weight150.27 g/mol
Exact Mass150.02
IUPAC Name(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol
SMILESC=C(CS)[C@H](O)CS
InChIInChI=1S/C5H10OS2/c1-4(2-7)5(6)3-8/h5-8H,1-3H2/t5-/m1/s1
InChIKeyNYKQGNMWZPEUNF-RXMQYKEDSA-N
XLogP0.76
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol?
The IUPAC name of (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol (CID 89359822) is (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol.
What is the SMILES notation for (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol?
The canonical SMILES for (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol is C=C(CS)[C@H](O)CS.
What is the InChIKey of (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol?
The InChIKey is NYKQGNMWZPEUNF-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10OS2/c1-4(2-7)5(6)3-8/h5-8H,1-3H2/t5-/m1/s1.
What are the key properties of (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol?
(2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol has a molecular weight of 150.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-sulfanyl-3-(sulfanylmethyl)but-3-en-2-ol is sourced from PubChem (CID 89359822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).