6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid

C18H26O3S2 — CID 57235349

IUPAC6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCCCCSc1cc(SCCCC)c2c(c1)C(C(=O)O)CCO2
InChIInChI=1S/C18H26O3S2/c1-3-5-9-22-13-11-15-14(18(19)20)7-8-21-17(15)16(12-13)23-10-6-4-2/h11-12,14H,3-10H2,1-2H3,(H,19,20)
InChIKeyLONHYELXQIONKI-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.42
Rot. Bonds9

About 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid

6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 57235349) has the molecular formula C18H26O3S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID57235349
Molecular FormulaC18H26O3S2
Molecular Weight354.54 g/mol
Exact Mass354.13
IUPAC Name6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCCCCSc1cc(SCCCC)c2c(c1)C(C(=O)O)CCO2
InChIInChI=1S/C18H26O3S2/c1-3-5-9-22-13-11-15-14(18(19)20)7-8-21-17(15)16(12-13)23-10-6-4-2/h11-12,14H,3-10H2,1-2H3,(H,19,20)
InChIKeyLONHYELXQIONKI-UHFFFAOYSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 57235349) is 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid is CCCCSc1cc(SCCCC)c2c(c1)C(C(=O)O)CCO2.
What is the InChIKey of 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is LONHYELXQIONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S2/c1-3-5-9-22-13-11-15-14(18(19)20)7-8-21-17(15)16(12-13)23-10-6-4-2/h11-12,14H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid?
6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 354.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(butylsulfanyl)-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 57235349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).