N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide

C12H21NO2S3 — CID 102554722

IUPACN-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide
SMILESCSC1(CNC(=O)C2CSCCS2)CCOCC1
InChIInChI=1S/C12H21NO2S3/c1-16-12(2-4-15-5-3-12)9-13-11(14)10-8-17-6-7-18-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyIOLJPYAOWCBIHE-UHFFFAOYSA-N
MW307.51 g/mol
LogP1.86
Rot. Bonds4

About N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide

N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide (PubChem CID 102554722) has the molecular formula C12H21NO2S3 and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide
PubChem CID102554722
Molecular FormulaC12H21NO2S3
Molecular Weight307.51 g/mol
Exact Mass307.07
IUPAC NameN-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide
SMILESCSC1(CNC(=O)C2CSCCS2)CCOCC1
InChIInChI=1S/C12H21NO2S3/c1-16-12(2-4-15-5-3-12)9-13-11(14)10-8-17-6-7-18-10/h10H,2-9H2,1H3,(H,13,14)
InChIKeyIOLJPYAOWCBIHE-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide (CID 102554722) is N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide is CSC1(CNC(=O)C2CSCCS2)CCOCC1.
What is the InChIKey of N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide?
The InChIKey is IOLJPYAOWCBIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S3/c1-16-12(2-4-15-5-3-12)9-13-11(14)10-8-17-6-7-18-10/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide?
N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide has a molecular weight of 307.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanyloxan-4-yl)methyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 102554722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).