S-methyl (2S)-2,6-diaminohexanethioate

C7H16N2OS — CID 139683383

IUPACS-methyl (2S)-2,6-diaminohexanethioate
SMILESCSC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C7H16N2OS/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
InChIKeyKXUFDIGNSCCULV-LURJTMIESA-N
MW176.28 g/mol
LogP0.33
Rot. Bonds5

About S-methyl (2S)-2,6-diaminohexanethioate

S-methyl (2S)-2,6-diaminohexanethioate (PubChem CID 139683383) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is S-methyl (2S)-2,6-diaminohexanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2,6-diaminohexanethioate
PubChem CID139683383
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC NameS-methyl (2S)-2,6-diaminohexanethioate
SMILESCSC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C7H16N2OS/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
InChIKeyKXUFDIGNSCCULV-LURJTMIESA-N
XLogP0.33
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2,6-diaminohexanethioate?
The IUPAC name of S-methyl (2S)-2,6-diaminohexanethioate (CID 139683383) is S-methyl (2S)-2,6-diaminohexanethioate.
What is the SMILES notation for S-methyl (2S)-2,6-diaminohexanethioate?
The canonical SMILES for S-methyl (2S)-2,6-diaminohexanethioate is CSC(=O)[C@@H](N)CCCCN.
What is the InChIKey of S-methyl (2S)-2,6-diaminohexanethioate?
The InChIKey is KXUFDIGNSCCULV-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2OS/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1.
What are the key properties of S-methyl (2S)-2,6-diaminohexanethioate?
S-methyl (2S)-2,6-diaminohexanethioate has a molecular weight of 176.28 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2,6-diaminohexanethioate is sourced from PubChem (CID 139683383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).