3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol

C16H25NOS — CID 111629681

IUPAC3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCC(C)(C)c1ccc(CNCC2(O)CCSC2)cc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)14-6-4-13(5-7-14)10-17-11-16(18)8-9-19-12-16/h4-7,17-18H,8-12H2,1-3H3
InChIKeyLQIXAGOLGNJJHJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.94
Rot. Bonds4

About 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol

3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 111629681) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID111629681
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCC(C)(C)c1ccc(CNCC2(O)CCSC2)cc1
InChIInChI=1S/C16H25NOS/c1-15(2,3)14-6-4-13(5-7-14)10-17-11-16(18)8-9-19-12-16/h4-7,17-18H,8-12H2,1-3H3
InChIKeyLQIXAGOLGNJJHJ-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
CID 111436704
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol
CID 111629711
3-[(thieno[3,2-b]pyridin-6-ylmethylamino)methyl]thiolan-3-ol
CID 109396328
3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
CID 111629715
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
3-[[(5-methoxythiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 115702721

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol (CID 111629681) is 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol is CC(C)(C)c1ccc(CNCC2(O)CCSC2)cc1.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is LQIXAGOLGNJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-15(2,3)14-6-4-13(5-7-14)10-17-11-16(18)8-9-19-12-16/h4-7,17-18H,8-12H2,1-3H3.
What are the key properties of 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol?
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 279.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).