4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol

C17H23NO2S — CID 111778111

IUPAC4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol
SMILESCc1cc2cc(CNCC3(O)CCSCC3)oc2cc1C
InChIInChI=1S/C17H23NO2S/c1-12-7-14-9-15(20-16(14)8-13(12)2)10-18-11-17(19)3-5-21-6-4-17/h7-9,18-19H,3-6,10-11H2,1-2H3
InChIKeyGUUQYEUTBXCDNT-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.40
Rot. Bonds4

About 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol

4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol (PubChem CID 111778111) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol
PubChem CID111778111
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol
SMILESCc1cc2cc(CNCC3(O)CCSCC3)oc2cc1C
InChIInChI=1S/C17H23NO2S/c1-12-7-14-9-15(20-16(14)8-13(12)2)10-18-11-17(19)3-5-21-6-4-17/h7-9,18-19H,3-6,10-11H2,1-2H3
InChIKeyGUUQYEUTBXCDNT-UHFFFAOYSA-N
XLogP3.40
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]cyclopropyl]methanol
CID 111778122
4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
CID 111467012
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
4-[[(3-methylthiophen-2-yl)methylamino]methyl]thian-4-ol
CID 115641770
4-[(1-benzofuran-2-ylmethylamino)methyl]oxan-4-ol
CID 78928712
4-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]thian-4-ol
CID 111436780
3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
CID 111629715
4-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]thian-4-ol
CID 115654346
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128947

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol (CID 111778111) is 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol is Cc1cc2cc(CNCC3(O)CCSCC3)oc2cc1C.
What is the InChIKey of 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol?
The InChIKey is GUUQYEUTBXCDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-7-14-9-15(20-16(14)8-13(12)2)10-18-11-17(19)3-5-21-6-4-17/h7-9,18-19H,3-6,10-11H2,1-2H3.
What are the key properties of 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol?
4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol has a molecular weight of 305.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111778111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).