4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol

C14H18ClF2NO2S — CID 111436680

IUPAC4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(OC(F)F)c(Cl)c2)CCSCC1
InChIInChI=1S/C14H18ClF2NO2S/c15-11-7-10(1-2-12(11)20-13(16)17)8-18-9-14(19)3-5-21-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2
InChIKeyJVONOXIYOBOBNW-UHFFFAOYSA-N
MW337.82 g/mol
LogP3.29
Rot. Bonds6

About 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol

4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol (PubChem CID 111436680) has the molecular formula C14H18ClF2NO2S and a molecular weight of 337.82 g/mol. Its IUPAC name is 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
PubChem CID111436680
Molecular FormulaC14H18ClF2NO2S
Molecular Weight337.82 g/mol
Exact Mass337.07
IUPAC Name4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(OC(F)F)c(Cl)c2)CCSCC1
InChIInChI=1S/C14H18ClF2NO2S/c15-11-7-10(1-2-12(11)20-13(16)17)8-18-9-14(19)3-5-21-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2
InChIKeyJVONOXIYOBOBNW-UHFFFAOYSA-N
XLogP3.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol with MolForge

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Related Compounds

3-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629750
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 109379804
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641
2-chloro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115625698
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]thian-4-ol
CID 111436704
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]benzamide
CID 71913606
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol (CID 111436680) is 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol is OC1(CNCc2ccc(OC(F)F)c(Cl)c2)CCSCC1.
What is the InChIKey of 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol?
The InChIKey is JVONOXIYOBOBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO2S/c15-11-7-10(1-2-12(11)20-13(16)17)8-18-9-14(19)3-5-21-6-4-14/h1-2,7,13,18-19H,3-6,8-9H2.
What are the key properties of 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol?
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol has a molecular weight of 337.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).