3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline

C12H16ClNOS — CID 107748250

IUPAC3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline
SMILESCC1OCCC1SCc1c(N)cccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-8-12(5-6-15-8)16-7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3
InChIKeyIXCDGKQLEDTDTC-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.33
Rot. Bonds3

About 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline

3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline (PubChem CID 107748250) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline
PubChem CID107748250
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline
SMILESCC1OCCC1SCc1c(N)cccc1Cl
InChIInChI=1S/C12H16ClNOS/c1-8-12(5-6-15-8)16-7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3
InChIKeyIXCDGKQLEDTDTC-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline (CID 107748250) is 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline is CC1OCCC1SCc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline?
The InChIKey is IXCDGKQLEDTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8-12(5-6-15-8)16-7-9-10(13)3-2-4-11(9)14/h2-4,8,12H,5-7,14H2,1H3.
What are the key properties of 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline?
3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline has a molecular weight of 257.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-methyloxolan-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 107748250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).