[2-(3-propoxypropylsulfanyl)phenyl] acetate

C14H20O3S — CID 10778330

IUPAC[2-(3-propoxypropylsulfanyl)phenyl] acetate
SMILESCCCOCCCSc1ccccc1OC(C)=O
InChIInChI=1S/C14H20O3S/c1-3-9-16-10-6-11-18-14-8-5-4-7-13(14)17-12(2)15/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyXIWCMVDABXHJFH-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.52
Rot. Bonds8

About [2-(3-propoxypropylsulfanyl)phenyl] acetate

[2-(3-propoxypropylsulfanyl)phenyl] acetate (PubChem CID 10778330) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is [2-(3-propoxypropylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(3-propoxypropylsulfanyl)phenyl] acetate
PubChem CID10778330
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name[2-(3-propoxypropylsulfanyl)phenyl] acetate
SMILESCCCOCCCSc1ccccc1OC(C)=O
InChIInChI=1S/C14H20O3S/c1-3-9-16-10-6-11-18-14-8-5-4-7-13(14)17-12(2)15/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyXIWCMVDABXHJFH-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Heptynylthio)-phenol acetate
CID 2211
Benzene, 1-methoxy-2-(methylthio)-
CID 137577
2-((3-Methoxyphenyl)sulfanyl)acetic acid
CID 820084
Acetic acid 2-pentylsulfanyl-phenyl ester
CID 9837624
Acetic acid 2-heptylsulfanyl-phenyl ester
CID 9965195
2-(Methylsulfanyl)phenyl acetate
CID 470258
2-((4-Methoxyphenyl)thio)acetic acid
CID 813570
2-[(5-Bromopentyl)sulfanyl]phenyl acetate
CID 10519522
3-((4-Methoxyphenyl)sulfanyl)propanoic acid
CID 4431444
2,3-Dihydro-1,4-benzoxathiine
CID 12222838
Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester
CID 9813643
Acetic acid 2-hept-3-ynylsulfanyl-phenyl ester
CID 9965111

Frequently Asked Questions

What is the IUPAC name of [2-(3-propoxypropylsulfanyl)phenyl] acetate?
The IUPAC name of [2-(3-propoxypropylsulfanyl)phenyl] acetate (CID 10778330) is [2-(3-propoxypropylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2-(3-propoxypropylsulfanyl)phenyl] acetate?
The canonical SMILES for [2-(3-propoxypropylsulfanyl)phenyl] acetate is CCCOCCCSc1ccccc1OC(C)=O.
What is the InChIKey of [2-(3-propoxypropylsulfanyl)phenyl] acetate?
The InChIKey is XIWCMVDABXHJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-9-16-10-6-11-18-14-8-5-4-7-13(14)17-12(2)15/h4-5,7-8H,3,6,9-11H2,1-2H3.
What are the key properties of [2-(3-propoxypropylsulfanyl)phenyl] acetate?
[2-(3-propoxypropylsulfanyl)phenyl] acetate has a molecular weight of 268.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-propoxypropylsulfanyl)phenyl] acetate is sourced from PubChem (CID 10778330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).