(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C14H20BrNOS2 — CID 105018106

IUPAC(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1sccc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20BrNOS2/c15-11-2-6-19-13(11)12(16)10-1-5-17-14(9-10)3-7-18-8-4-14/h2,6,10,12H,1,3-5,7-9,16H2
InChIKeyIHJIMJRHJYLCAG-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.20
Rot. Bonds2

About (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105018106) has the molecular formula C14H20BrNOS2 and a molecular weight of 362.36 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105018106
Molecular FormulaC14H20BrNOS2
Molecular Weight362.36 g/mol
Exact Mass361.02
IUPAC Name(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1sccc1Br)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20BrNOS2/c15-11-2-6-19-13(11)12(16)10-1-5-17-14(9-10)3-7-18-8-4-14/h2,6,10,12H,1,3-5,7-9,16H2
InChIKeyIHJIMJRHJYLCAG-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(4-bromo-3-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018094
(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115380927
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
1-(3-ethylthiophen-2-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105017996
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018081
3-bicyclo[3.1.0]hexanyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018043

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 105018106) is (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is NC(c1sccc1Br)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is IHJIMJRHJYLCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS2/c15-11-2-6-19-13(11)12(16)10-1-5-17-14(9-10)3-7-18-8-4-14/h2,6,10,12H,1,3-5,7-9,16H2.
What are the key properties of (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 362.36 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105018106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).