(3,5-dimethoxyphenyl)methyl methylsulfanylformate

C11H14O4S — CID 18339235

IUPAC(3,5-dimethoxyphenyl)methyl methylsulfanylformate
SMILESCOc1cc(COC(=O)SC)cc(OC)c1
InChIInChI=1S/C11H14O4S/c1-13-9-4-8(5-10(6-9)14-2)7-15-11(12)16-3/h4-6H,7H2,1-3H3
InChIKeyLAAOKGZULOXORW-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.70
Rot. Bonds4

About (3,5-dimethoxyphenyl)methyl methylsulfanylformate

(3,5-dimethoxyphenyl)methyl methylsulfanylformate (PubChem CID 18339235) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)methyl methylsulfanylformate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)methyl methylsulfanylformate
PubChem CID18339235
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name(3,5-dimethoxyphenyl)methyl methylsulfanylformate
SMILESCOc1cc(COC(=O)SC)cc(OC)c1
InChIInChI=1S/C11H14O4S/c1-13-9-4-8(5-10(6-9)14-2)7-15-11(12)16-3/h4-6H,7H2,1-3H3
InChIKeyLAAOKGZULOXORW-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroperoxymethyl)-3,5-dimethoxybenzene
CID 89188233
1,3,5-trimethoxybenzene;urea
CID 174919725
(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
1-[(3,5-dimethoxyphenyl)methyl]-3-phenylurea
CID 3367355
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
1-[3-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 117297433
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
2-(aminomethyl)-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 62097345
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)methyl methylsulfanylformate?
The IUPAC name of (3,5-dimethoxyphenyl)methyl methylsulfanylformate (CID 18339235) is (3,5-dimethoxyphenyl)methyl methylsulfanylformate.
What is the SMILES notation for (3,5-dimethoxyphenyl)methyl methylsulfanylformate?
The canonical SMILES for (3,5-dimethoxyphenyl)methyl methylsulfanylformate is COc1cc(COC(=O)SC)cc(OC)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)methyl methylsulfanylformate?
The InChIKey is LAAOKGZULOXORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-13-9-4-8(5-10(6-9)14-2)7-15-11(12)16-3/h4-6H,7H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl)methyl methylsulfanylformate?
(3,5-dimethoxyphenyl)methyl methylsulfanylformate has a molecular weight of 242.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)methyl methylsulfanylformate is sourced from PubChem (CID 18339235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).