2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate

C9H13NOS3 — CID 3459252

IUPAC2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate
SMILESCN(Cc1cccs1)C(=S)SCCO
InChIInChI=1S/C9H13NOS3/c1-10(9(12)14-6-4-11)7-8-3-2-5-13-8/h2-3,5,11H,4,6-7H2,1H3
InChIKeyXCJIYRCAWCMGAX-UHFFFAOYSA-N
MW247.41 g/mol
LogP2.19
Rot. Bonds4

About 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate

2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate (PubChem CID 3459252) has the molecular formula C9H13NOS3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate
PubChem CID3459252
Molecular FormulaC9H13NOS3
Molecular Weight247.41 g/mol
Exact Mass247.02
IUPAC Name2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate
SMILESCN(Cc1cccs1)C(=S)SCCO
InChIInChI=1S/C9H13NOS3/c1-10(9(12)14-6-4-11)7-8-3-2-5-13-8/h2-3,5,11H,4,6-7H2,1H3
InChIKeyXCJIYRCAWCMGAX-UHFFFAOYSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate?
The IUPAC name of 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate (CID 3459252) is 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate?
The canonical SMILES for 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate is CN(Cc1cccs1)C(=S)SCCO.
What is the InChIKey of 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate?
The InChIKey is XCJIYRCAWCMGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS3/c1-10(9(12)14-6-4-11)7-8-3-2-5-13-8/h2-3,5,11H,4,6-7H2,1H3.
What are the key properties of 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate?
2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate has a molecular weight of 247.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-methyl-N-(thiophen-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 3459252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).