1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol

C17H22O3S — CID 151273410

IUPAC1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol
SMILESCCC(O)C(O)CCOCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H22O3S/c1-2-15(18)16(19)9-10-20-12-13-5-7-14(8-6-13)17-4-3-11-21-17/h3-8,11,15-16,18-19H,2,9-10,12H2,1H3
InChIKeyNWVSTVWESBNKFR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.45
Rot. Bonds8

About 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol

1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol (PubChem CID 151273410) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol
PubChem CID151273410
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol
SMILESCCC(O)C(O)CCOCc1ccc(-c2cccs2)cc1
InChIInChI=1S/C17H22O3S/c1-2-15(18)16(19)9-10-20-12-13-5-7-14(8-6-13)17-4-3-11-21-17/h3-8,11,15-16,18-19H,2,9-10,12H2,1H3
InChIKeyNWVSTVWESBNKFR-UHFFFAOYSA-N
XLogP3.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
CID 141004447
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
2-(4-propan-2-yloxyphenyl)thiophene
CID 18387785
2-[4-(chloromethyl)phenyl]thiophene
CID 21186166
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
CID 69142316
2-(4-thiophen-2-ylphenyl)acetaldehyde
CID 87498538
1-phenyl-2-(4-thiophen-2-ylphenyl)ethanamine
CID 82542180
methyl (2S)-3-phenyl-2-(4-thiophen-2-ylphenoxy)propanoate
CID 11151915

Frequently Asked Questions

What is the IUPAC name of 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol?
The IUPAC name of 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol (CID 151273410) is 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol is CCC(O)C(O)CCOCc1ccc(-c2cccs2)cc1.
What is the InChIKey of 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol?
The InChIKey is NWVSTVWESBNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-15(18)16(19)9-10-20-12-13-5-7-14(8-6-13)17-4-3-11-21-17/h3-8,11,15-16,18-19H,2,9-10,12H2,1H3.
What are the key properties of 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol?
1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol has a molecular weight of 306.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 151273410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).