4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol

C17H22O3S — CID 107264134

IUPAC4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
SMILESCCCCOCC(O)CSc1ccc(O)c2ccccc12
InChIInChI=1S/C17H22O3S/c1-2-3-10-20-11-13(18)12-21-17-9-8-16(19)14-6-4-5-7-15(14)17/h4-9,13,18-19H,2-3,10-12H2,1H3
InChIKeyLNMZCJHBINTIJK-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.82
Rot. Bonds8

About 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol

4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol (PubChem CID 107264134) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol.

Molecular Properties

Compound Name4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
PubChem CID107264134
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
SMILESCCCCOCC(O)CSc1ccc(O)c2ccccc12
InChIInChI=1S/C17H22O3S/c1-2-3-10-20-11-13(18)12-21-17-9-8-16(19)14-6-4-5-7-15(14)17/h4-9,13,18-19H,2-3,10-12H2,1H3
InChIKeyLNMZCJHBINTIJK-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
4-(3-amino-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 113436442
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
4-bromo-2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262244
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 107264104
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
(2S)-1-butoxy-3-carbazol-9-ylpropan-2-ol
CID 2053269
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol?
The IUPAC name of 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol (CID 107264134) is 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol.
What is the SMILES notation for 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol?
The canonical SMILES for 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol is CCCCOCC(O)CSc1ccc(O)c2ccccc12.
What is the InChIKey of 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol?
The InChIKey is LNMZCJHBINTIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-3-10-20-11-13(18)12-21-17-9-8-16(19)14-6-4-5-7-15(14)17/h4-9,13,18-19H,2-3,10-12H2,1H3.
What are the key properties of 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol?
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol has a molecular weight of 306.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol is sourced from PubChem (CID 107264134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).