4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol

C14H19Cl2NO2S — CID 109379804

IUPAC4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
SMILESCOc1cc(Cl)c(CNCC2(O)CCSCC2)cc1Cl
InChIInChI=1S/C14H19Cl2NO2S/c1-19-13-7-11(15)10(6-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3
InChIKeySTXNWRRKYBSMLB-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.35
Rot. Bonds5

About 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol

4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol (PubChem CID 109379804) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
PubChem CID109379804
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
SMILESCOc1cc(Cl)c(CNCC2(O)CCSCC2)cc1Cl
InChIInChI=1S/C14H19Cl2NO2S/c1-19-13-7-11(15)10(6-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3
InChIKeySTXNWRRKYBSMLB-UHFFFAOYSA-N
XLogP3.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol with MolForge

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Related Compounds

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 97348734
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
CID 111436680
1-[[(2,4,5-trimethoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 115621533
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 115244105
4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 104646264
3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
CID 111629649
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116363
4-[[(2-phenylmethoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436730
4-[(2,5-dichloro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 109379737
1-[(5-chloro-2,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65210732
1-[[(2,4-dimethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 63362793

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol (CID 109379804) is 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol is COc1cc(Cl)c(CNCC2(O)CCSCC2)cc1Cl.
What is the InChIKey of 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The InChIKey is STXNWRRKYBSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-19-13-7-11(15)10(6-12(13)16)8-17-9-14(18)2-4-20-5-3-14/h6-7,17-18H,2-5,8-9H2,1H3.
What are the key properties of 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol has a molecular weight of 336.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 109379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).