3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline

C12H16ClNOS — CID 103134801

IUPAC3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline
SMILESCC1CCC(CSc2c(N)cccc2Cl)O1
InChIInChI=1S/C12H16ClNOS/c1-8-5-6-9(15-8)7-16-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3
InChIKeySDQUNGNBOYIKME-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.58
Rot. Bonds3

About 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline

3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline (PubChem CID 103134801) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline
PubChem CID103134801
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline
SMILESCC1CCC(CSc2c(N)cccc2Cl)O1
InChIInChI=1S/C12H16ClNOS/c1-8-5-6-9(15-8)7-16-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3
InChIKeySDQUNGNBOYIKME-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline
CID 43304493
5-[(2,6-dichlorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62298876
methanol;2-[(5-methyloxolan-2-yl)methylsulfanyl]pyridine
CID 142801955
3-[(5-methyloxolan-2-yl)methylsulfanyl]benzoic acid
CID 103132733
1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399
N-methyl-1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanamine
CID 103140426
3-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43304882
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
[2-chloro-6-[(5-methyloxolan-2-yl)methoxy]phenyl]methanol
CID 103135193
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline (CID 103134801) is 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline is CC1CCC(CSc2c(N)cccc2Cl)O1.
What is the InChIKey of 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline?
The InChIKey is SDQUNGNBOYIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-8-5-6-9(15-8)7-16-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3.
What are the key properties of 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline?
3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline has a molecular weight of 257.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 103134801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).