1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol

C12H23NO2S — CID 106674387

IUPAC1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(CC2(CS)CCCCC2)CC1O
InChIInChI=1S/C12H23NO2S/c14-10-6-13(7-11(10)15)8-12(9-16)4-2-1-3-5-12/h10-11,14-16H,1-9H2
InChIKeyQGJFTYQQARSTJX-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.90
Rot. Bonds3

About 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol

1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol (PubChem CID 106674387) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
PubChem CID106674387
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(CC2(CS)CCCCC2)CC1O
InChIInChI=1S/C12H23NO2S/c14-10-6-13(7-11(10)15)8-12(9-16)4-2-1-3-5-12/h10-11,14-16H,1-9H2
InChIKeyQGJFTYQQARSTJX-UHFFFAOYSA-N
XLogP0.90
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol (CID 106674387) is 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol is OC1CN(CC2(CS)CCCCC2)CC1O.
What is the InChIKey of 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol?
The InChIKey is QGJFTYQQARSTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c14-10-6-13(7-11(10)15)8-12(9-16)4-2-1-3-5-12/h10-11,14-16H,1-9H2.
What are the key properties of 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol?
1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol has a molecular weight of 245.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(sulfanylmethyl)cyclohexyl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106674387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).