[3-(4-bromoanilino)thiolan-3-yl]methanol

C11H14BrNOS — CID 61050640

IUPAC[3-(4-bromoanilino)thiolan-3-yl]methanol
SMILESOCC1(Nc2ccc(Br)cc2)CCSC1
InChIInChI=1S/C11H14BrNOS/c12-9-1-3-10(4-2-9)13-11(7-14)5-6-15-8-11/h1-4,13-14H,5-8H2
InChIKeyJMITURQGDKGREZ-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.73
Rot. Bonds3

About [3-(4-bromoanilino)thiolan-3-yl]methanol

[3-(4-bromoanilino)thiolan-3-yl]methanol (PubChem CID 61050640) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is [3-(4-bromoanilino)thiolan-3-yl]methanol.

Molecular Properties

Compound Name[3-(4-bromoanilino)thiolan-3-yl]methanol
PubChem CID61050640
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name[3-(4-bromoanilino)thiolan-3-yl]methanol
SMILESOCC1(Nc2ccc(Br)cc2)CCSC1
InChIInChI=1S/C11H14BrNOS/c12-9-1-3-10(4-2-9)13-11(7-14)5-6-15-8-11/h1-4,13-14H,5-8H2
InChIKeyJMITURQGDKGREZ-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromoanilino)thian-4-yl]methanol
CID 61337584
[3-(4-fluoroanilino)thiolan-3-yl]methanol
CID 61047752
[4-(4-bromoanilino)piperidin-4-yl]methanol
CID 61243008
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
CID 107619641
[6-bromo-2-(4-chloroanilino)-3,4-dihydro-1H-naphthalen-2-yl]methanol
CID 63632585
N-[1-(aminomethyl)cyclobutyl]-4-bromoaniline
CID 79521267
4-(aminomethyl)-N-(3-bromophenyl)thian-4-amine
CID 65378527
[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
CID 79947200
(3R)-3-(4-bromophenyl)thiolan-3-ol
CID 125041399
4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
CID 65378804
1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
CID 139532400

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromoanilino)thiolan-3-yl]methanol?
The IUPAC name of [3-(4-bromoanilino)thiolan-3-yl]methanol (CID 61050640) is [3-(4-bromoanilino)thiolan-3-yl]methanol.
What is the SMILES notation for [3-(4-bromoanilino)thiolan-3-yl]methanol?
The canonical SMILES for [3-(4-bromoanilino)thiolan-3-yl]methanol is OCC1(Nc2ccc(Br)cc2)CCSC1.
What is the InChIKey of [3-(4-bromoanilino)thiolan-3-yl]methanol?
The InChIKey is JMITURQGDKGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c12-9-1-3-10(4-2-9)13-11(7-14)5-6-15-8-11/h1-4,13-14H,5-8H2.
What are the key properties of [3-(4-bromoanilino)thiolan-3-yl]methanol?
[3-(4-bromoanilino)thiolan-3-yl]methanol has a molecular weight of 288.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromoanilino)thiolan-3-yl]methanol is sourced from PubChem (CID 61050640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).