[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate

C9H12N2O2S3 — CID 154312040

IUPAC[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate
SMILESCc1ncc(CO)c(CSSC(N)=S)c1O
InChIInChI=1S/C9H12N2O2S3/c1-5-8(13)7(4-15-16-9(10)14)6(3-12)2-11-5/h2,12-13H,3-4H2,1H3,(H2,10,14)
InChIKeyBVKWPCLUXFYQIE-UHFFFAOYSA-N
MW276.41 g/mol
LogP1.71
Rot. Bonds4

About [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate

[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate (PubChem CID 154312040) has the molecular formula C9H12N2O2S3 and a molecular weight of 276.41 g/mol. Its IUPAC name is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate.

Molecular Properties

Compound Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate
PubChem CID154312040
Molecular FormulaC9H12N2O2S3
Molecular Weight276.41 g/mol
Exact Mass276.01
IUPAC Name[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate
SMILESCc1ncc(CO)c(CSSC(N)=S)c1O
InChIInChI=1S/C9H12N2O2S3/c1-5-8(13)7(4-15-16-9(10)14)6(3-12)2-11-5/h2,12-13H,3-4H2,1H3,(H2,10,14)
InChIKeyBVKWPCLUXFYQIE-UHFFFAOYSA-N
XLogP1.71
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate?
The IUPAC name of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate (CID 154312040) is [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate.
What is the SMILES notation for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate?
The canonical SMILES for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate is Cc1ncc(CO)c(CSSC(N)=S)c1O.
What is the InChIKey of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate?
The InChIKey is BVKWPCLUXFYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S3/c1-5-8(13)7(4-15-16-9(10)14)6(3-12)2-11-5/h2,12-13H,3-4H2,1H3,(H2,10,14).
What are the key properties of [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate?
[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate has a molecular weight of 276.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylsulfanyl carbamodithioate is sourced from PubChem (CID 154312040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).