4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline

C12H16ClNOS — CID 107268141

IUPAC4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1cc(NCC2CCSC2)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-15-12-6-10(2-3-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyLJNZJJWNWZSZCR-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.51
Rot. Bonds4

About 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline

4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107268141) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
PubChem CID107268141
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1cc(NCC2CCSC2)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-15-12-6-10(2-3-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyLJNZJJWNWZSZCR-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
2-chloro-N-methyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131863
2-chloro-N,N-dimethyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131586
4-chloro-N-(2-cyclopropylethyl)-3-methoxyaniline
CID 107266013
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
CID 107621394
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline (CID 107268141) is 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline is COc1cc(NCC2CCSC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is LJNZJJWNWZSZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-15-12-6-10(2-3-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3.
What are the key properties of 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline?
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 257.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107268141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).