(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine

C11H16BrNS — CID 114748647

IUPAC(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine
SMILESNCc1c(Br)sc2c1CCCCCC2
InChIInChI=1S/C11H16BrNS/c12-11-9(7-13)8-5-3-1-2-4-6-10(8)14-11/h1-7,13H2
InChIKeyIDDGFTZZAPTYMK-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.63
Rot. Bonds1

About (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine

(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine (PubChem CID 114748647) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine
PubChem CID114748647
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine
SMILESNCc1c(Br)sc2c1CCCCCC2
InChIInChI=1S/C11H16BrNS/c12-11-9(7-13)8-5-3-1-2-4-6-10(8)14-11/h1-7,13H2
InChIKeyIDDGFTZZAPTYMK-UHFFFAOYSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 145481792
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
(2-bromo-4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanamine
CID 114748641
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
CID 10525488
2-(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)propan-1-amine
CID 142603261
3-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 71670777
4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
CID 5307012
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
3-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[c]thiophene
CID 82390754
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine?
The IUPAC name of (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine (CID 114748647) is (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine.
What is the SMILES notation for (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine?
The canonical SMILES for (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine is NCc1c(Br)sc2c1CCCCCC2.
What is the InChIKey of (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine?
The InChIKey is IDDGFTZZAPTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c12-11-9(7-13)8-5-3-1-2-4-6-10(8)14-11/h1-7,13H2.
What are the key properties of (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine?
(2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine has a molecular weight of 274.23 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)methanamine is sourced from PubChem (CID 114748647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).