N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine

C11H19NS — CID 130949352

IUPACN-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine
SMILESCC1(C)SCC1NC1CC[C@@H]2C[C@H]12
InChIInChI=1S/C11H19NS/c1-11(2)10(6-13-11)12-9-4-3-7-5-8(7)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9?,10?/m1/s1
InChIKeySZEPNMNNXXDPDJ-XHHQTKHESA-N
MW197.35 g/mol
LogP2.27
Rot. Bonds2

About N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine

N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine (PubChem CID 130949352) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine.

Molecular Properties

Compound NameN-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine
PubChem CID130949352
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine
SMILESCC1(C)SCC1NC1CC[C@@H]2C[C@H]12
InChIInChI=1S/C11H19NS/c1-11(2)10(6-13-11)12-9-4-3-7-5-8(7)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9?,10?/m1/s1
InChIKeySZEPNMNNXXDPDJ-XHHQTKHESA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine?
The IUPAC name of N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine (CID 130949352) is N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine.
What is the SMILES notation for N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine?
The canonical SMILES for N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine is CC1(C)SCC1NC1CC[C@@H]2C[C@H]12.
What is the InChIKey of N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine?
The InChIKey is SZEPNMNNXXDPDJ-XHHQTKHESA-N. The full InChI is InChI=1S/C11H19NS/c1-11(2)10(6-13-11)12-9-4-3-7-5-8(7)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9?,10?/m1/s1.
What are the key properties of N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine?
N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine has a molecular weight of 197.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-2-bicyclo[3.1.0]hexanyl]-2,2-dimethylthietan-3-amine is sourced from PubChem (CID 130949352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).