hexyl 2-phenylsulfanylacetate

C14H20O2S — CID 531627

IUPAChexyl 2-phenylsulfanylacetate
SMILESCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-2-3-4-8-11-16-14(15)12-17-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyRVHAPFYENYJEOV-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.90
Rot. Bonds8

About hexyl 2-phenylsulfanylacetate

hexyl 2-phenylsulfanylacetate (PubChem CID 531627) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is hexyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namehexyl 2-phenylsulfanylacetate
PubChem CID531627
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namehexyl 2-phenylsulfanylacetate
SMILESCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C14H20O2S/c1-2-3-4-8-11-16-14(15)12-17-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyRVHAPFYENYJEOV-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
Ethyl 3-phenylthiopropionate
CID 320403

Frequently Asked Questions

What is the IUPAC name of hexyl 2-phenylsulfanylacetate?
The IUPAC name of hexyl 2-phenylsulfanylacetate (CID 531627) is hexyl 2-phenylsulfanylacetate.
What is the SMILES notation for hexyl 2-phenylsulfanylacetate?
The canonical SMILES for hexyl 2-phenylsulfanylacetate is CCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of hexyl 2-phenylsulfanylacetate?
The InChIKey is RVHAPFYENYJEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-3-4-8-11-16-14(15)12-17-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of hexyl 2-phenylsulfanylacetate?
hexyl 2-phenylsulfanylacetate has a molecular weight of 252.38 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).