(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine

C12H25NS — CID 104580013

IUPAC(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN[C@@H](C)C1CCCCCC1
InChIInChI=1S/C12H25NS/c1-11(13-9-10-14-2)12-7-5-3-4-6-8-12/h11-13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyBYTTWOUUYZJTCG-NSHDSACASA-N
MW215.41 g/mol
LogP3.30
Rot. Bonds5

About (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine

(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 104580013) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine
PubChem CID104580013
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN[C@@H](C)C1CCCCCC1
InChIInChI=1S/C12H25NS/c1-11(13-9-10-14-2)12-7-5-3-4-6-8-12/h11-13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyBYTTWOUUYZJTCG-NSHDSACASA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.30
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)-1-cyclohexyl-N-(2-methylsulfanylethyl)ethanamine
CID 104863405
1-cyclopropyl-N-(2-methylsulfanylethyl)ethanamine
CID 60696328
N-[(1S)-1-cyclohexylethyl]-3-methylsulfanylpropan-1-amine
CID 81387495
N-[(1S)-1-cyclopentylethyl]-3-methylsulfanylpropan-1-amine
CID 81385548
N-(1-cyclobutylethyl)-3-methylsulfanylpropan-1-amine
CID 115721359
3-cyclohexyl-N-(2-methylsulfanylethyl)butan-2-amine
CID 115706194
N-(2-methylsulfanylethyl)-1-(oxan-4-yl)ethanamine
CID 115706242
1-cyclohexyl-N-(2-methylsulfanylethyl)propan-1-amine
CID 115706234
N-[(1R)-1-cycloheptylethyl]propan-1-amine
CID 81393503
(1R)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891285
(1S)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891284
1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115677247

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine (CID 104580013) is (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine is CSCCN[C@@H](C)C1CCCCCC1.
What is the InChIKey of (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is BYTTWOUUYZJTCG-NSHDSACASA-N. The full InChI is InChI=1S/C12H25NS/c1-11(13-9-10-14-2)12-7-5-3-4-6-8-12/h11-13H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine?
(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 215.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 104580013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).