3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol

C17H21NO2S — CID 111629715

IUPAC3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(-c2ccc(CNCC3(O)CCSC3)o2)cc1
InChIInChI=1S/C17H21NO2S/c1-13-2-4-14(5-3-13)16-7-6-15(20-16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3
InChIKeyGQTLSDZWWCBAGW-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.21
Rot. Bonds5

About 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol

3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol (PubChem CID 111629715) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
PubChem CID111629715
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(-c2ccc(CNCC3(O)CCSC3)o2)cc1
InChIInChI=1S/C17H21NO2S/c1-13-2-4-14(5-3-13)16-7-6-15(20-16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3
InChIKeyGQTLSDZWWCBAGW-UHFFFAOYSA-N
XLogP3.21
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol with MolForge

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Related Compounds

3-[[(5-phenoxyfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 75518592
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]thian-4-ol
CID 111467012
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
3-[[(5-phenylthiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629595
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1,1-dioxo-4-[[(5-phenylfuran-2-yl)methylamino]methyl]thian-4-ol
CID 138995446
2-methyl-1-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-2-ol
CID 119128559
3-[[(5-methoxythiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 115702721
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol (CID 111629715) is 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol is Cc1ccc(-c2ccc(CNCC3(O)CCSC3)o2)cc1.
What is the InChIKey of 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol?
The InChIKey is GQTLSDZWWCBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13-2-4-14(5-3-13)16-7-6-15(20-16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3.
What are the key properties of 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol?
3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol has a molecular weight of 303.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).