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

C16H25NOS2 — CID 105018081

IUPAC(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCCc1ccc(C(N)C2CCOC3(CCSCC3)C2)s1
InChIInChI=1S/C16H25NOS2/c1-2-13-3-4-14(20-13)15(17)12-5-8-18-16(11-12)6-9-19-10-7-16/h3-4,12,15H,2,5-11,17H2,1H3
InChIKeyCGTPNAKILFOCKE-UHFFFAOYSA-N
MW311.52 g/mol
LogP4.00
Rot. Bonds3

About (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105018081) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105018081
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC Name(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCCc1ccc(C(N)C2CCOC3(CCSCC3)C2)s1
InChIInChI=1S/C16H25NOS2/c1-2-13-3-4-14(20-13)15(17)12-5-8-18-16(11-12)6-9-19-10-7-16/h3-4,12,15H,2,5-11,17H2,1H3
InChIKeyCGTPNAKILFOCKE-UHFFFAOYSA-N
XLogP4.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(5-chlorothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016183
(5-bromothiophen-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915556
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106755669
(3,5-dimethylcyclohexyl)-(5-ethylthiophen-2-yl)methanamine
CID 104989005
(4-ethoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017824
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
CID 79911337
(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107102855

Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 105018081) is (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is CCc1ccc(C(N)C2CCOC3(CCSCC3)C2)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is CGTPNAKILFOCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-2-13-3-4-14(20-13)15(17)12-5-8-18-16(11-12)6-9-19-10-7-16/h3-4,12,15H,2,5-11,17H2,1H3.
What are the key properties of (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 311.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105018081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).