(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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Related Compounds

(3R)-3-amino-5-methyl-1-(3-methylbutylamino)hexane-2-thiol
CID 54068911
4-Methyl-2-(methylamino)pentane-1-thiol
CID 15159720
Ethanethiol, 2-(1,3-dimethylbutyl)amino-, hydrogen sulfate (ester)
CID 209863
2-[(1,3-Difluoropropan-2-ylamino)methyl]pentane-1-thiol
CID 176676719
3-(1,5,9-Triazacyclododec-3-yl)propane-1-thiol
CID 91496394
(2R,5S)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263060
(2R,5S)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263062
(2S,5R)-2-(ethylamino)-2,5-difluoro-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263069
(2S,5R)-2-(ethylamino)-5-(ethylaminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263071
(2S,5S)-2,5-difluoro-2-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]-5-(methylamino)hexane-1,6-dithiol
CID 158011104
(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylpentan-2-yl]amino]methyl]hexane-1,6-dithiol
CID 158011106
(2S,5S)-2-(ethylamino)-2,5-difluoro-5-[[[(2S)-2-fluoro-1-sulfanylhexan-2-yl]amino]methyl]hexane-1,6-dithiol
CID 158011107

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).