[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol

C12H16BrNOS — CID 103778295

IUPAC[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol
SMILESCc1cc(CN[C@@H]2C=C[C@H](CO)C2)sc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-11(16-12(8)13)6-14-10-3-2-9(5-10)7-15/h2-4,9-10,14-15H,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyKAHJMQUSVPOZLH-VHSXEESVSA-N
MW302.24 g/mol
LogP2.85
Rot. Bonds4

About [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol

[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol (PubChem CID 103778295) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol
PubChem CID103778295
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol
SMILESCc1cc(CN[C@@H]2C=C[C@H](CO)C2)sc1Br
InChIInChI=1S/C12H16BrNOS/c1-8-4-11(16-12(8)13)6-14-10-3-2-9(5-10)7-15/h2-4,9-10,14-15H,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyKAHJMQUSVPOZLH-VHSXEESVSA-N
XLogP2.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol with MolForge

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Related Compounds

5-[[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]methyl]thiophene-2-carbonitrile
CID 103778273
N-[(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79982113
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)methylamino]propan-1-ol
CID 103778243
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1,1-dicyclopropylmethanamine
CID 115710605
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(thian-4-yl)methanamine
CID 115710864
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 79981229
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 115710507
2-bromo-N-[(5-bromo-4-methylthiophen-2-yl)methyl]prop-2-en-1-amine
CID 115710741
2-[(5-bromo-4-methylthiophen-2-yl)methylamino]-2-methylpentan-1-ol
CID 115710888
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-4-methyloxan-4-amine
CID 115758057
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2,2-difluoroethanamine
CID 115407076
4-ethyl-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylthiophene-2-carboxamide
CID 111661538

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol (CID 103778295) is [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol is Cc1cc(CN[C@@H]2C=C[C@H](CO)C2)sc1Br.
What is the InChIKey of [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol?
The InChIKey is KAHJMQUSVPOZLH-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-4-11(16-12(8)13)6-14-10-3-2-9(5-10)7-15/h2-4,9-10,14-15H,5-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol?
[(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol has a molecular weight of 302.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[(5-bromo-4-methylthiophen-2-yl)methylamino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 103778295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).