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

C13H17NO2S2 — CID 2999482

IUPACN-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CSCCS2)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-11-4-2-10(3-5-11)8-14-13(15)12-9-17-6-7-18-12/h2-5,12H,6-9H2,1H3,(H,14,15)
InChIKeyBYPPDNYVSXEZQD-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.16
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide (PubChem CID 2999482) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide
PubChem CID2999482
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CSCCS2)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-11-4-2-10(3-5-11)8-14-13(15)12-9-17-6-7-18-12/h2-5,12H,6-9H2,1H3,(H,14,15)
InChIKeyBYPPDNYVSXEZQD-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide (CID 2999482) is N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide is COc1ccc(CNC(=O)C2CSCCS2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide?
The InChIKey is BYPPDNYVSXEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-16-11-4-2-10(3-5-11)8-14-13(15)12-9-17-6-7-18-12/h2-5,12H,6-9H2,1H3,(H,14,15).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 2999482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).