(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine

C13H27NOS — CID 129445773

IUPAC(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine
SMILESC[C@@H]1CCCC[C@@H]1CNCC[C@H](C)[S@@](C)=O
InChIInChI=1S/C13H27NOS/c1-11-6-4-5-7-13(11)10-14-9-8-12(2)16(3)15/h11-14H,4-10H2,1-3H3/t11-,12+,13-,16-/m1/s1
InChIKeyAQZKKLMLDCRYCP-OQMKEHIESA-N
MW245.43 g/mol
LogP2.56
Rot. Bonds6

About (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine

(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine (PubChem CID 129445773) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine
PubChem CID129445773
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine
SMILESC[C@@H]1CCCC[C@@H]1CNCC[C@H](C)[S@@](C)=O
InChIInChI=1S/C13H27NOS/c1-11-6-4-5-7-13(11)10-14-9-8-12(2)16(3)15/h11-14H,4-10H2,1-3H3/t11-,12+,13-,16-/m1/s1
InChIKeyAQZKKLMLDCRYCP-OQMKEHIESA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine with MolForge

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Related Compounds

3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine
CID 115887943
(3R)-3-methyl-4-[[(1S,2R)-2-methylcyclohexyl]methylamino]butan-1-ol
CID 124743507
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylsulfinylbutan-1-amine
CID 113260426
tert-butyl 3-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
CID 103778446
N-(3-methylbutyl)-2-[(2-methylcyclopentyl)methylamino]acetamide
CID 107418064
2-methylsulfanyl-N-(3-methylsulfinylbutyl)cyclohexan-1-amine
CID 115894507
(1R,2S,4R)-2,4-dimethyl-N-[(3R)-3-[(R)-methylsulfinyl]butyl]cyclohexan-1-amine
CID 99854373
1-cyclopentyl-3-(3-methylsulfinylbutyl)thiourea
CID 116510241
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
3-ethylsulfonyl-N-[(2-methylcyclopentyl)methyl]propan-1-amine
CID 107418219
3-[(2-methylcyclopentyl)methylamino]propanenitrile
CID 107418190
N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 113490412

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine?
The IUPAC name of (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine (CID 129445773) is (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine.
What is the SMILES notation for (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine?
The canonical SMILES for (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine is C[C@@H]1CCCC[C@@H]1CNCC[C@H](C)[S@@](C)=O.
What is the InChIKey of (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine?
The InChIKey is AQZKKLMLDCRYCP-OQMKEHIESA-N. The full InChI is InChI=1S/C13H27NOS/c1-11-6-4-5-7-13(11)10-14-9-8-12(2)16(3)15/h11-14H,4-10H2,1-3H3/t11-,12+,13-,16-/m1/s1.
What are the key properties of (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine?
(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine is sourced from PubChem (CID 129445773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).