2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol

C14H20OS — CID 139973351

IUPAC2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol
SMILESCCCCC1CCc2cc(O)c(C)cc2S1
InChIInChI=1S/C14H20OS/c1-3-4-5-12-7-6-11-9-13(15)10(2)8-14(11)16-12/h8-9,12,15H,3-7H2,1-2H3
InChIKeyFWZRDUXAGLWUBN-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.30
Rot. Bonds3

About 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol

2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol (PubChem CID 139973351) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol.

Molecular Properties

Compound Name2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol
PubChem CID139973351
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol
SMILESCCCCC1CCc2cc(O)c(C)cc2S1
InChIInChI=1S/C14H20OS/c1-3-4-5-12-7-6-11-9-13(15)10(2)8-14(11)16-12/h8-9,12,15H,3-7H2,1-2H3
InChIKeyFWZRDUXAGLWUBN-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol?
The IUPAC name of 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol (CID 139973351) is 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol.
What is the SMILES notation for 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol?
The canonical SMILES for 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol is CCCCC1CCc2cc(O)c(C)cc2S1.
What is the InChIKey of 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol?
The InChIKey is FWZRDUXAGLWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-3-4-5-12-7-6-11-9-13(15)10(2)8-14(11)16-12/h8-9,12,15H,3-7H2,1-2H3.
What are the key properties of 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol?
2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol has a molecular weight of 236.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol is sourced from PubChem (CID 139973351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).