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

C14H20BrNOS2 — CID 79914498

IUPAC(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(Br)cs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20BrNOS2/c15-11-7-12(19-9-11)13(16)10-1-4-17-14(8-10)2-5-18-6-3-14/h7,9-10,13H,1-6,8,16H2
InChIKeyXNPYWWAPVNSTIS-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.20
Rot. Bonds2

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

(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79914498) has the molecular formula C14H20BrNOS2 and a molecular weight of 362.36 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79914498
Molecular FormulaC14H20BrNOS2
Molecular Weight362.36 g/mol
Exact Mass361.02
IUPAC Name(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(Br)cs1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20BrNOS2/c15-11-7-12(19-9-11)13(16)10-1-4-17-14(8-10)2-5-18-6-3-14/h7,9-10,13H,1-6,8,16H2
InChIKeyXNPYWWAPVNSTIS-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)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 79914594
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(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
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018081
(3-bromo-5-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017770
(3-bromo-5-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79912132
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 79914498) is (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is NC(c1cc(Br)cs1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is XNPYWWAPVNSTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS2/c15-11-7-12(19-9-11)13(16)10-1-4-17-14(8-10)2-5-18-6-3-14/h7,9-10,13H,1-6,8,16H2.
What are the key properties of (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(4-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 (4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79914498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).