N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine

C15H23NOS — CID 80600459

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
SMILESCOCc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C15H23NOS/c1-17-12-14-6-4-5-13(9-14)10-16-11-15-7-2-3-8-18-15/h4-6,9,15-16H,2-3,7-8,10-12H2,1H3
InChIKeyCKVGFUYWCFXKEQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.21
Rot. Bonds6

About N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine

N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600459) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
PubChem CID80600459
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
SMILESCOCc1cccc(CNCC2CCCCS2)c1
InChIInChI=1S/C15H23NOS/c1-17-12-14-6-4-5-13(9-14)10-16-11-15-7-2-3-8-18-15/h4-6,9,15-16H,2-3,7-8,10-12H2,1H3
InChIKeyCKVGFUYWCFXKEQ-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 103270675
N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80599864
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
CID 81039723
N-[[3-(methoxymethyl)phenyl]methyl]cyclooctanamine
CID 54896500
N-[[3-(methoxymethyl)phenyl]methyl]cyclohexanamine
CID 54896835
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine (CID 80600459) is N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine is COCc1cccc(CNCC2CCCCS2)c1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine?
The InChIKey is CKVGFUYWCFXKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-17-12-14-6-4-5-13(9-14)10-16-11-15-7-2-3-8-18-15/h4-6,9,15-16H,2-3,7-8,10-12H2,1H3.
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine?
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine has a molecular weight of 265.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).