methyl 4-methylsulfanyl-2-propoxybenzoate

C12H16O3S — CID 86116633

IUPACmethyl 4-methylsulfanyl-2-propoxybenzoate
SMILESCCCOc1cc(SC)ccc1C(=O)OC
InChIInChI=1S/C12H16O3S/c1-4-7-15-11-8-9(16-3)5-6-10(11)12(13)14-2/h5-6,8H,4,7H2,1-3H3
InChIKeyBSALZDGHGNWQIF-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-methylsulfanyl-2-propoxybenzoate

methyl 4-methylsulfanyl-2-propoxybenzoate (PubChem CID 86116633) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-propoxybenzoate
PubChem CID86116633
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl 4-methylsulfanyl-2-propoxybenzoate
SMILESCCCOc1cc(SC)ccc1C(=O)OC
InChIInChI=1S/C12H16O3S/c1-4-7-15-11-8-9(16-3)5-6-10(11)12(13)14-2/h5-6,8H,4,7H2,1-3H3
InChIKeyBSALZDGHGNWQIF-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
CID 70152546
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
1-fluoro-4-methylsulfanyl-2-propoxybenzene
CID 91657322
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 5-iodo-2-propoxybenzoate
CID 69136629
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propoxybenzohydrazide
CID 8621227
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-propoxybenzoate?
The IUPAC name of methyl 4-methylsulfanyl-2-propoxybenzoate (CID 86116633) is methyl 4-methylsulfanyl-2-propoxybenzoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-propoxybenzoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-propoxybenzoate is CCCOc1cc(SC)ccc1C(=O)OC.
What is the InChIKey of methyl 4-methylsulfanyl-2-propoxybenzoate?
The InChIKey is BSALZDGHGNWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-7-15-11-8-9(16-3)5-6-10(11)12(13)14-2/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 4-methylsulfanyl-2-propoxybenzoate?
methyl 4-methylsulfanyl-2-propoxybenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-propoxybenzoate is sourced from PubChem (CID 86116633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).