3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one

C17H15ClO5S — CID 51038187

IUPAC3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
SMILESCOc1cccc2c(=O)c3c(O)cc(OCC(S)CCl)cc3oc12
InChIInChI=1S/C17H15ClO5S/c1-21-13-4-2-3-11-16(20)15-12(19)5-9(22-8-10(24)7-18)6-14(15)23-17(11)13/h2-6,10,19,24H,7-8H2,1H3
InChIKeyLCBXYYJTLICSSW-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.58
Rot. Bonds5

About 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one

3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one (PubChem CID 51038187) has the molecular formula C17H15ClO5S and a molecular weight of 366.82 g/mol. Its IUPAC name is 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one.

Molecular Properties

Compound Name3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
PubChem CID51038187
Molecular FormulaC17H15ClO5S
Molecular Weight366.82 g/mol
Exact Mass366.03
IUPAC Name3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
SMILESCOc1cccc2c(=O)c3c(O)cc(OCC(S)CCl)cc3oc12
InChIInChI=1S/C17H15ClO5S/c1-21-13-4-2-3-11-16(20)15-12(19)5-9(22-8-10(24)7-18)6-14(15)23-17(11)13/h2-6,10,19,24H,7-8H2,1H3
InChIKeyLCBXYYJTLICSSW-UHFFFAOYSA-N
XLogP3.58
TPSA68.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
5-methoxy-1,3-bis(prop-2-enoxy)xanthen-9-one
CID 71334079
1-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
8-methoxybenzo[a]xanthen-12-one
CID 135193701
1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
CID 20824988
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
1-hydroxy-5-methyl-3-(3-oxobutan-2-yloxy)xanthen-9-one
CID 6221829
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
CID 53305863
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785
3-[(4-fluorophenyl)methoxy]-1-hydroxyxanthen-9-one
CID 6226763
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one?
The IUPAC name of 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one (CID 51038187) is 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one.
What is the SMILES notation for 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one?
The canonical SMILES for 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one is COc1cccc2c(=O)c3c(O)cc(OCC(S)CCl)cc3oc12.
What is the InChIKey of 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one?
The InChIKey is LCBXYYJTLICSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5S/c1-21-13-4-2-3-11-16(20)15-12(19)5-9(22-8-10(24)7-18)6-14(15)23-17(11)13/h2-6,10,19,24H,7-8H2,1H3.
What are the key properties of 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one?
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one has a molecular weight of 366.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one is sourced from PubChem (CID 51038187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).