(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine

C13H25NOS — CID 103816158

IUPAC(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine
SMILESCS(=O)CCNC1[C@@H]2CCCC[C@@H]2C1(C)C
InChIInChI=1S/C13H25NOS/c1-13(2)11-7-5-4-6-10(11)12(13)14-8-9-16(3)15/h10-12,14H,4-9H2,1-3H3/t10-,11+,12?,16?/m1/s1
InChIKeyBPQLRZCMCPMELQ-GUVYTERUSA-N
MW243.42 g/mol
LogP2.17
Rot. Bonds4

About (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine

(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 103816158) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine
PubChem CID103816158
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine
SMILESCS(=O)CCNC1[C@@H]2CCCC[C@@H]2C1(C)C
InChIInChI=1S/C13H25NOS/c1-13(2)11-7-5-4-6-10(11)12(13)14-8-9-16(3)15/h10-12,14H,4-9H2,1-3H3/t10-,11+,12?,16?/m1/s1
InChIKeyBPQLRZCMCPMELQ-GUVYTERUSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine (CID 103816158) is (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine is CS(=O)CCNC1[C@@H]2CCCC[C@@H]2C1(C)C.
What is the InChIKey of (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is BPQLRZCMCPMELQ-GUVYTERUSA-N. The full InChI is InChI=1S/C13H25NOS/c1-13(2)11-7-5-4-6-10(11)12(13)14-8-9-16(3)15/h10-12,14H,4-9H2,1-3H3/t10-,11+,12?,16?/m1/s1.
What are the key properties of (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine?
(1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 243.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-8,8-dimethyl-N-(2-methylsulfinylethyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 103816158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).