(3,5-dimethoxyphenyl) dimethylaminosulfanylformate

C11H15NO4S — CID 21435210

IUPAC(3,5-dimethoxyphenyl) dimethylaminosulfanylformate
SMILESCOc1cc(OC)cc(OC(=O)SN(C)C)c1
InChIInChI=1S/C11H15NO4S/c1-12(2)17-11(13)16-10-6-8(14-3)5-9(7-10)15-4/h5-7H,1-4H3
InChIKeyZQOGCCVYPJANHP-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.41
Rot. Bonds4

About (3,5-dimethoxyphenyl) dimethylaminosulfanylformate

(3,5-dimethoxyphenyl) dimethylaminosulfanylformate (PubChem CID 21435210) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) dimethylaminosulfanylformate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) dimethylaminosulfanylformate
PubChem CID21435210
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(3,5-dimethoxyphenyl) dimethylaminosulfanylformate
SMILESCOc1cc(OC)cc(OC(=O)SN(C)C)c1
InChIInChI=1S/C11H15NO4S/c1-12(2)17-11(13)16-10-6-8(14-3)5-9(7-10)15-4/h5-7H,1-4H3
InChIKeyZQOGCCVYPJANHP-UHFFFAOYSA-N
XLogP2.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate
CID 116819828
1,3,5-trimethoxybenzene;urea
CID 174919725
(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819944
3,5-dimethoxybenzoyl fluoride
CID 102051744
(3,5-dimethoxyphenyl) 2-aminoprop-2-enoate
CID 174817880
phosphane;1,3,5-trimethoxybenzene
CID 175232895
(3,5-dimethoxyphenyl) N-phenylcarbamate
CID 23281948
3,5-dimethoxy-N-methyl-N-propan-2-ylbenzamide
CID 86920278
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
N-(2-bromoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 80659809
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) dimethylaminosulfanylformate?
The IUPAC name of (3,5-dimethoxyphenyl) dimethylaminosulfanylformate (CID 21435210) is (3,5-dimethoxyphenyl) dimethylaminosulfanylformate.
What is the SMILES notation for (3,5-dimethoxyphenyl) dimethylaminosulfanylformate?
The canonical SMILES for (3,5-dimethoxyphenyl) dimethylaminosulfanylformate is COc1cc(OC)cc(OC(=O)SN(C)C)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) dimethylaminosulfanylformate?
The InChIKey is ZQOGCCVYPJANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-12(2)17-11(13)16-10-6-8(14-3)5-9(7-10)15-4/h5-7H,1-4H3.
What are the key properties of (3,5-dimethoxyphenyl) dimethylaminosulfanylformate?
(3,5-dimethoxyphenyl) dimethylaminosulfanylformate has a molecular weight of 257.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) dimethylaminosulfanylformate is sourced from PubChem (CID 21435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).