4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one

C16H20O4S — CID 164525432

IUPAC4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(SCCCCCCO)cc(=O)oc2c1
InChIInChI=1S/C16H20O4S/c1-19-12-6-7-13-14(10-12)20-16(18)11-15(13)21-9-5-3-2-4-8-17/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyUIHJOCHQQBZKLH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.45
Rot. Bonds8

About 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one

4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one (PubChem CID 164525432) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
PubChem CID164525432
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one
SMILESCOc1ccc2c(SCCCCCCO)cc(=O)oc2c1
InChIInChI=1S/C16H20O4S/c1-19-12-6-7-13-14(10-12)20-16(18)11-15(13)21-9-5-3-2-4-8-17/h6-7,10-11,17H,2-5,8-9H2,1H3
InChIKeyUIHJOCHQQBZKLH-UHFFFAOYSA-N
XLogP3.45
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
7-(2-oxochromen-4-yl)sulfanylheptyl propanoate
CID 167114857
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
S-[4-(2-oxochromen-4-yl)sulfanylbutyl] 2-methylpropanethioate
CID 164525487
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
2-(7-methoxy-2-oxochromen-4-yl)-4-trimethylsilylbutanoic acid
CID 57363666
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 111497009
6-(7-cyclohexylsulfanyl-2-oxochromen-4-yl)sulfanylhexyl 2-methylpropanoate
CID 164525477

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one?
The IUPAC name of 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one (CID 164525432) is 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one.
What is the SMILES notation for 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one?
The canonical SMILES for 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one is COc1ccc2c(SCCCCCCO)cc(=O)oc2c1.
What is the InChIKey of 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one?
The InChIKey is UIHJOCHQQBZKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-19-12-6-7-13-14(10-12)20-16(18)11-15(13)21-9-5-3-2-4-8-17/h6-7,10-11,17H,2-5,8-9H2,1H3.
What are the key properties of 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one?
4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one has a molecular weight of 308.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylsulfanyl)-7-methoxychromen-2-one is sourced from PubChem (CID 164525432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).