(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol

C8H17NO2S — CID 67952088

IUPAC(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCC(C)SC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H17NO2S/c1-5(2)12-4-6-8(11)7(10)3-9-6/h5-11H,3-4H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyBNBKSZJJJVTMBR-GJMOJQLCSA-N
MW191.30 g/mol
LogP-0.18
Rot. Bonds3

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

(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol (PubChem CID 67952088) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol
PubChem CID67952088
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol
SMILESCC(C)SC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H17NO2S/c1-5(2)12-4-6-8(11)7(10)3-9-6/h5-11H,3-4H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyBNBKSZJJJVTMBR-GJMOJQLCSA-N
XLogP-0.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-(nonylthiomethyl)pyrrolidine-3,4-diol
CID 483622
(3R,4R,5S)-5-(nonylsulfanylmethyl)pyrrolidine-2,3,4-triol
CID 56662633
(3R,4R,5S)-5-(hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
CID 56669500
(3S,5S)-5-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-3-ol
CID 53844214
1-[2-Hydroxy-3-(2-hydroxyethylamino)propyl]sulfanylpentane-2,3-diol
CID 58100802
(2S,3R,4S)-2-(ethylsulfanylmethyl)pyrrolidine-3,4-diol
CID 67952087
(2S,3R,4S)-2-(butylsulfanylmethyl)pyrrolidine-3,4-diol
CID 67952158
(3S,4S)-4-pentylsulfanylpyrrolidin-3-ol
CID 70597835
4-Pentylsulfanylpyrrolidin-3-ol
CID 70597836
(3R,4R)-4-pentylsulfanylpyrrolidin-3-ol
CID 70597837
5-(Nonylsulfanylmethyl)pyrrolidine-2,3,4-triol
CID 71115992
5-(Hexylsulfanylmethyl)pyrrolidine-2,3,4-triol
CID 71116007

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol (CID 67952088) is (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol is CC(C)SC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol?
The InChIKey is BNBKSZJJJVTMBR-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5(2)12-4-6-8(11)7(10)3-9-6/h5-11H,3-4H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol?
(2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol has a molecular weight of 191.30 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(propan-2-ylsulfanylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 67952088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).