(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine

C11H14BrNOS — CID 97358692

IUPAC(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
SMILESCOc1cc(N[C@H]2CCSC2)ccc1Br
InChIInChI=1S/C11H14BrNOS/c1-14-11-6-8(2-3-10(11)12)13-9-4-5-15-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyDIKPICMEVZTRSL-VIFPVBQESA-N
MW288.21 g/mol
LogP3.38
Rot. Bonds3

About (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine

(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine (PubChem CID 97358692) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
PubChem CID97358692
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine
SMILESCOc1cc(N[C@H]2CCSC2)ccc1Br
InChIInChI=1S/C11H14BrNOS/c1-14-11-6-8(2-3-10(11)12)13-9-4-5-15-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m0/s1
InChIKeyDIKPICMEVZTRSL-VIFPVBQESA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3-methoxyphenyl)thian-4-amine
CID 79479282
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
N-(3-bromo-4-methylphenyl)thiolan-3-amine
CID 63333574
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
N-(4-fluoro-3-methoxyphenyl)thian-4-amine
CID 114837670
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 82857353
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
CID 55129736
N-(2-methoxy-4-methylphenyl)thiolan-3-amine
CID 60932234
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine?
The IUPAC name of (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine (CID 97358692) is (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine.
What is the SMILES notation for (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine?
The canonical SMILES for (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine is COc1cc(N[C@H]2CCSC2)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine?
The InChIKey is DIKPICMEVZTRSL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-14-11-6-8(2-3-10(11)12)13-9-4-5-15-7-9/h2-3,6,9,13H,4-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine?
(3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine has a molecular weight of 288.21 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methoxyphenyl)thiolan-3-amine is sourced from PubChem (CID 97358692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).