3-(2-pentylphenoxy)-3-sulfanylhexanoic acid

C17H26O3S — CID 57244034

IUPAC3-(2-pentylphenoxy)-3-sulfanylhexanoic acid
SMILESCCCCCc1ccccc1OC(S)(CCC)CC(=O)O
InChIInChI=1S/C17H26O3S/c1-3-5-6-9-14-10-7-8-11-15(14)20-17(21,12-4-2)13-16(18)19/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3,(H,18,19)
InChIKeyKVSWKAVDQLTSDW-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.70
Rot. Bonds10

About 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid

3-(2-pentylphenoxy)-3-sulfanylhexanoic acid (PubChem CID 57244034) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid.

Molecular Properties

Compound Name3-(2-pentylphenoxy)-3-sulfanylhexanoic acid
PubChem CID57244034
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name3-(2-pentylphenoxy)-3-sulfanylhexanoic acid
SMILESCCCCCc1ccccc1OC(S)(CCC)CC(=O)O
InChIInChI=1S/C17H26O3S/c1-3-5-6-9-14-10-7-8-11-15(14)20-17(21,12-4-2)13-16(18)19/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3,(H,18,19)
InChIKeyKVSWKAVDQLTSDW-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-pentylphenyl) hydrogen carbonate
CID 66866102
2-(2-dodecylphenoxy)acetic acid
CID 572415
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
(2-hexylphenyl) propanoate
CID 173224312
hydroxy-(2-nonylphenoxy)-oxosilane
CID 67915956
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
CID 175074587
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
1-methoxy-2-tetradecylbenzene
CID 69169530
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
3-butyl-3-(2-butylphenyl)heptanoic acid
CID 156769670

Frequently Asked Questions

What is the IUPAC name of 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid?
The IUPAC name of 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid (CID 57244034) is 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid.
What is the SMILES notation for 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid?
The canonical SMILES for 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid is CCCCCc1ccccc1OC(S)(CCC)CC(=O)O.
What is the InChIKey of 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid?
The InChIKey is KVSWKAVDQLTSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-3-5-6-9-14-10-7-8-11-15(14)20-17(21,12-4-2)13-16(18)19/h7-8,10-11,21H,3-6,9,12-13H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid?
3-(2-pentylphenoxy)-3-sulfanylhexanoic acid has a molecular weight of 310.46 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pentylphenoxy)-3-sulfanylhexanoic acid is sourced from PubChem (CID 57244034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).