1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine

C16H29NS — CID 98391531

IUPAC1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine
SMILESCS[C@]1(C)C[C@H]2[C@H](C[C@H]1N1CCCCC1)C2(C)C
InChIInChI=1S/C16H29NS/c1-15(2)12-10-14(17-8-6-5-7-9-17)16(3,18-4)11-13(12)15/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16+/m0/s1
InChIKeyATUFQGIVQRQCFZ-TTZDDIAXSA-N
MW267.48 g/mol
LogP4.03
Rot. Bonds2

About 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine

1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine (PubChem CID 98391531) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine.

Molecular Properties

Compound Name1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine
PubChem CID98391531
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine
SMILESCS[C@]1(C)C[C@H]2[C@H](C[C@H]1N1CCCCC1)C2(C)C
InChIInChI=1S/C16H29NS/c1-15(2)12-10-14(17-8-6-5-7-9-17)16(3,18-4)11-13(12)15/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16+/m0/s1
InChIKeyATUFQGIVQRQCFZ-TTZDDIAXSA-N
XLogP4.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine?
The IUPAC name of 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine (CID 98391531) is 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine.
What is the SMILES notation for 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine?
The canonical SMILES for 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine is CS[C@]1(C)C[C@H]2[C@H](C[C@H]1N1CCCCC1)C2(C)C.
What is the InChIKey of 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine?
The InChIKey is ATUFQGIVQRQCFZ-TTZDDIAXSA-N. The full InChI is InChI=1S/C16H29NS/c1-15(2)12-10-14(17-8-6-5-7-9-17)16(3,18-4)11-13(12)15/h12-14H,5-11H2,1-4H3/t12-,13-,14+,16+/m0/s1.
What are the key properties of 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine?
1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine has a molecular weight of 267.48 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,6S)-4,7,7-trimethyl-4-methylsulfanyl-3-bicyclo[4.1.0]heptanyl]piperidine is sourced from PubChem (CID 98391531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).