3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate

C11H16O4S2 — CID 102166048

IUPAC3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
SMILESCOc1cccc(SCCCOS(C)(=O)=O)c1
InChIInChI=1S/C11H16O4S2/c1-14-10-5-3-6-11(9-10)16-8-4-7-15-17(2,12)13/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyHRLAIWVENRAOGP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.15
Rot. Bonds7

About 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate

3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate (PubChem CID 102166048) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
PubChem CID102166048
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Name3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
SMILESCOc1cccc(SCCCOS(C)(=O)=O)c1
InChIInChI=1S/C11H16O4S2/c1-14-10-5-3-6-11(9-10)16-8-4-7-15-17(2,12)13/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyHRLAIWVENRAOGP-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
1-[5,5-bis(benzenesulfonyl)pentylsulfanyl]-3-methoxybenzene
CID 14066493
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 61385968
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
CID 87037654
1-amino-4-(3-methoxyphenyl)sulfanylbutan-2-ol
CID 64813407
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494
3-(3-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 47154225
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate?
The IUPAC name of 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate (CID 102166048) is 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate?
The canonical SMILES for 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate is COc1cccc(SCCCOS(C)(=O)=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate?
The InChIKey is HRLAIWVENRAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-14-10-5-3-6-11(9-10)16-8-4-7-15-17(2,12)13/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate?
3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate has a molecular weight of 276.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate is sourced from PubChem (CID 102166048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).