(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol

C12H28N2S — CID 57319198

IUPAC(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
SMILESCC(C)CCNCC(S)[C@@H](N)CC(C)C
InChIInChI=1S/C12H28N2S/c1-9(2)5-6-14-8-12(15)11(13)7-10(3)4/h9-12,14-15H,5-8,13H2,1-4H3/t11-,12?/m0/s1
InChIKeyMEZRKBKFMFHLAB-PXYINDEMSA-N
MW232.44 g/mol
LogP2.29
Rot. Bonds8

About (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol

(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol (PubChem CID 57319198) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
PubChem CID57319198
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC Name(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
SMILESCC(C)CCNCC(S)[C@@H](N)CC(C)C
InChIInChI=1S/C12H28N2S/c1-9(2)5-6-14-8-12(15)11(13)7-10(3)4/h9-12,14-15H,5-8,13H2,1-4H3/t11-,12?/m0/s1
InChIKeyMEZRKBKFMFHLAB-PXYINDEMSA-N
XLogP2.29
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol?
The IUPAC name of (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol (CID 57319198) is (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol?
The canonical SMILES for (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol is CC(C)CCNCC(S)[C@@H](N)CC(C)C.
What is the InChIKey of (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol?
The InChIKey is MEZRKBKFMFHLAB-PXYINDEMSA-N. The full InChI is InChI=1S/C12H28N2S/c1-9(2)5-6-14-8-12(15)11(13)7-10(3)4/h9-12,14-15H,5-8,13H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol?
(3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol has a molecular weight of 232.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol is sourced from PubChem (CID 57319198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).