(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate

C16H24O3S — CID 13215964

IUPAC(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate
SMILESCCCCCC(OC(C)=O)C(OC)Sc1ccccc1
InChIInChI=1S/C16H24O3S/c1-4-5-7-12-15(19-13(2)17)16(18-3)20-14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3
InChIKeyJLFSYQAFJGIAIH-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.26
Rot. Bonds9

About (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate

(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate (PubChem CID 13215964) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate.

Molecular Properties

Compound Name(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate
PubChem CID13215964
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate
SMILESCCCCCC(OC(C)=O)C(OC)Sc1ccccc1
InChIInChI=1S/C16H24O3S/c1-4-5-7-12-15(19-13(2)17)16(18-3)20-14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3
InChIKeyJLFSYQAFJGIAIH-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate?
The IUPAC name of (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate (CID 13215964) is (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate.
What is the SMILES notation for (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate?
The canonical SMILES for (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate is CCCCCC(OC(C)=O)C(OC)Sc1ccccc1.
What is the InChIKey of (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate?
The InChIKey is JLFSYQAFJGIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-4-5-7-12-15(19-13(2)17)16(18-3)20-14-10-8-6-9-11-14/h6,8-11,15-16H,4-5,7,12H2,1-3H3.
What are the key properties of (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate?
(1-methoxy-1-phenylsulfanylheptan-2-yl) acetate has a molecular weight of 296.43 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-phenylsulfanylheptan-2-yl) acetate is sourced from PubChem (CID 13215964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).