(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine

C14H25NOS — CID 98568432

IUPAC(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine
SMILESC[S@@](=O)CCCN[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21
InChIInChI=1S/C14H25NOS/c1-17(16)7-3-6-15-14-9-10-8-13(14)12-5-2-4-11(10)12/h10-15H,2-9H2,1H3/t10-,11+,12-,13+,14-,17+/m0/s1
InChIKeyIXRUPEQPXNAKCP-WRRQXJNTSA-N
MW255.43 g/mol
LogP2.17
Rot. Bonds5

About (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine

(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine (PubChem CID 98568432) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine
PubChem CID98568432
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine
SMILESC[S@@](=O)CCCN[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21
InChIInChI=1S/C14H25NOS/c1-17(16)7-3-6-15-14-9-10-8-13(14)12-5-2-4-11(10)12/h10-15H,2-9H2,1H3/t10-,11+,12-,13+,14-,17+/m0/s1
InChIKeyIXRUPEQPXNAKCP-WRRQXJNTSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7R,8S)-N-[3-[(S)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 98568433
(1S,2R,6S,7R,8R)-N-[3-[(S)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 98568431
(1R,2S,6S,7S,8R)-N-(3-methoxypropyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 124708804
(1R,2S,6R,7S,8R)-N-propyltricyclo[5.2.1.02,6]decan-8-amine
CID 124708771
N-(4-methylsulfanylbutyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 115886378
(1S,2S,6R,7R,8S)-N-(2-ethylsulfonylethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 99851077
N-(3-methylsulfinylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 115886368
1-[4-[2-[[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]ethyl]piperidin-1-yl]ethanone
CID 129432914
N-(3-methylsulfanylbutyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 115886299
(1R,2S,6S,7S,8S)-N-(cyclopropylmethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 98119188
N-(2-morpholin-4-ylethyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43392192
N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine
CID 107448796

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine?
The IUPAC name of (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine (CID 98568432) is (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine.
What is the SMILES notation for (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine?
The canonical SMILES for (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine is C[S@@](=O)CCCN[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21.
What is the InChIKey of (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine?
The InChIKey is IXRUPEQPXNAKCP-WRRQXJNTSA-N. The full InChI is InChI=1S/C14H25NOS/c1-17(16)7-3-6-15-14-9-10-8-13(14)12-5-2-4-11(10)12/h10-15H,2-9H2,1H3/t10-,11+,12-,13+,14-,17+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine?
(1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine has a molecular weight of 255.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-N-[3-[(R)-methylsulfinyl]propyl]tricyclo[5.2.1.02,6]decan-8-amine is sourced from PubChem (CID 98568432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).