(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol

C9H19NO2S — CID 67952158

IUPAC(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCCCCSC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H19NO2S/c1-2-3-4-13-6-7-9(12)8(11)5-10-7/h7-12H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeySGIDFFXJEOHGTO-HRDYMLBCSA-N
MW205.32 g/mol
LogP0.21
Rot. Bonds5

About (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol

(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol (PubChem CID 67952158) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol
PubChem CID67952158
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCCCCSC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C9H19NO2S/c1-2-3-4-13-6-7-9(12)8(11)5-10-7/h7-12H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeySGIDFFXJEOHGTO-HRDYMLBCSA-N
XLogP0.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol (CID 67952158) is (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol is CCCCSC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol?
The InChIKey is SGIDFFXJEOHGTO-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-3-4-13-6-7-9(12)8(11)5-10-7/h7-12H,2-6H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol?
(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol has a molecular weight of 205.32 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 67952158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).