(2-hept-2-ynylsulfanylphenyl) acetate

C15H18O2S — CID 2211

IUPAC(2-hept-2-ynylsulfanylphenyl) acetate
SMILESCCCCC#CCSc1ccccc1OC(C)=O
InChIInChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
InChIKeyGXMBHQRROXQUJS-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.90
Rot. Bonds5

About (2-hept-2-ynylsulfanylphenyl) acetate

(2-hept-2-ynylsulfanylphenyl) acetate (PubChem CID 2211) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2-hept-2-ynylsulfanylphenyl) acetate.

Molecular Properties

Compound Name(2-hept-2-ynylsulfanylphenyl) acetate
PubChem CID2211
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(2-hept-2-ynylsulfanylphenyl) acetate
SMILESCCCCC#CCSc1ccccc1OC(C)=O
InChIInChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
InChIKeyGXMBHQRROXQUJS-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
Acetic acid 2-hex-2-ynylsulfanyl-phenyl ester
CID 9813643
Acetic acid 2-hept-3-ynylsulfanyl-phenyl ester
CID 9965111
Acetic acid 2-hexylsulfanyl-phenyl ester
CID 10220627
Acetic acid 2-(2-butoxy-ethylsulfanyl)-phenyl ester
CID 9903494
Acetic acid 2-(1-methyl-hept-2-ynylsulfanyl)-phenyl ester
CID 9921698
2-[(6-Iodohexyl)sulfanyl]phenyl acetate
CID 10134234

Frequently Asked Questions

What is the IUPAC name of (2-hept-2-ynylsulfanylphenyl) acetate?
The IUPAC name of (2-hept-2-ynylsulfanylphenyl) acetate (CID 2211) is (2-hept-2-ynylsulfanylphenyl) acetate.
What is the SMILES notation for (2-hept-2-ynylsulfanylphenyl) acetate?
The canonical SMILES for (2-hept-2-ynylsulfanylphenyl) acetate is CCCCC#CCSc1ccccc1OC(C)=O.
What is the InChIKey of (2-hept-2-ynylsulfanylphenyl) acetate?
The InChIKey is GXMBHQRROXQUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3.
What are the key properties of (2-hept-2-ynylsulfanylphenyl) acetate?
(2-hept-2-ynylsulfanylphenyl) acetate has a molecular weight of 262.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hept-2-ynylsulfanylphenyl) acetate is sourced from PubChem (CID 2211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).