3-chloro-4-(phenylmethoxymethylsulfanyl)aniline

C14H14ClNOS — CID 102939763

IUPAC3-chloro-4-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1ccc(SCOCc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H14ClNOS/c15-13-8-12(16)6-7-14(13)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyBVYRHRYQTCGEQQ-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.19
Rot. Bonds5

About 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline

3-chloro-4-(phenylmethoxymethylsulfanyl)aniline (PubChem CID 102939763) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(phenylmethoxymethylsulfanyl)aniline
PubChem CID102939763
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name3-chloro-4-(phenylmethoxymethylsulfanyl)aniline
SMILESNc1ccc(SCOCc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H14ClNOS/c15-13-8-12(16)6-7-14(13)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyBVYRHRYQTCGEQQ-UHFFFAOYSA-N
XLogP4.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(phenylmethoxymethylsulfanyl)aniline
CID 102939764
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
4-(phenylmethoxymethyl)aniline
CID 11701294
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-(phenylmethoxymethylsulfanyl)pyrazin-2-amine
CID 106678642
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline?
The IUPAC name of 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline (CID 102939763) is 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline is Nc1ccc(SCOCc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline?
The InChIKey is BVYRHRYQTCGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-13-8-12(16)6-7-14(13)18-10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2.
What are the key properties of 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline?
3-chloro-4-(phenylmethoxymethylsulfanyl)aniline has a molecular weight of 279.79 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(phenylmethoxymethylsulfanyl)aniline is sourced from PubChem (CID 102939763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).