[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol

C16H16ClNOS — CID 61048910

IUPAC[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol
SMILESOCC1(Nc2ccc(Cl)cc2)CCSc2ccccc21
InChIInChI=1S/C16H16ClNOS/c17-12-5-7-13(8-6-12)18-16(11-19)9-10-20-15-4-2-1-3-14(15)16/h1-8,18-19H,9-11H2
InChIKeyXRNIWSUKETYYLF-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.14
Rot. Bonds3

About [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol

[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol (PubChem CID 61048910) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol.

Molecular Properties

Compound Name[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol
PubChem CID61048910
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol
SMILESOCC1(Nc2ccc(Cl)cc2)CCSc2ccccc21
InChIInChI=1S/C16H16ClNOS/c17-12-5-7-13(8-6-12)18-16(11-19)9-10-20-15-4-2-1-3-14(15)16/h1-8,18-19H,9-11H2
InChIKeyXRNIWSUKETYYLF-UHFFFAOYSA-N
XLogP4.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol?
The IUPAC name of [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol (CID 61048910) is [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol.
What is the SMILES notation for [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol?
The canonical SMILES for [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol is OCC1(Nc2ccc(Cl)cc2)CCSc2ccccc21.
What is the InChIKey of [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol?
The InChIKey is XRNIWSUKETYYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-12-5-7-13(8-6-12)18-16(11-19)9-10-20-15-4-2-1-3-14(15)16/h1-8,18-19H,9-11H2.
What are the key properties of [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol?
[4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol has a molecular weight of 305.83 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloroanilino)-2,3-dihydrothiochromen-4-yl]methanol is sourced from PubChem (CID 61048910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).