(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol

C7H16F2N2S2 — CID 157263066

IUPAC(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
SMILESNC[C@@](F)(CS)CC[C@](N)(F)CS
InChIInChI=1S/C7H16F2N2S2/c8-6(3-10,4-12)1-2-7(9,11)5-13/h12-13H,1-5,10-11H2/t6-,7-/m1/s1
InChIKeyOMUUCOSROXBCSA-RNFRBKRXSA-N
MW230.35 g/mol
LogP0.92
Rot. Bonds6

About (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol

(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol (PubChem CID 157263066) has the molecular formula C7H16F2N2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol.

Molecular Properties

Compound Name(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
PubChem CID157263066
Molecular FormulaC7H16F2N2S2
Molecular Weight230.35 g/mol
Exact Mass230.07
IUPAC Name(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
SMILESNC[C@@](F)(CS)CC[C@](N)(F)CS
InChIInChI=1S/C7H16F2N2S2/c8-6(3-10,4-12)1-2-7(9,11)5-13/h12-13H,1-5,10-11H2/t6-,7-/m1/s1
InChIKeyOMUUCOSROXBCSA-RNFRBKRXSA-N
XLogP0.92
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 157263057
(2R,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263059
(2S,5R)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 157263068
(2R,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 158670837
(2R,5R)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 158670839
(2S,5S)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol
CID 158670846
(2S,5S)-2,5-difluoro-2-(methylamino)-5-(methylaminomethyl)hexane-1,6-dithiol
CID 158670848
(2S,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
CID 157116667
(2R,5R)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
CID 157116676
(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
CID 158670836
(2S,5R)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
CID 158670845

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol?
The IUPAC name of (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol (CID 157263066) is (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol.
What is the SMILES notation for (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol?
The canonical SMILES for (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol is NC[C@@](F)(CS)CC[C@](N)(F)CS.
What is the InChIKey of (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol?
The InChIKey is OMUUCOSROXBCSA-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H16F2N2S2/c8-6(3-10,4-12)1-2-7(9,11)5-13/h12-13H,1-5,10-11H2/t6-,7-/m1/s1.
What are the key properties of (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol?
(2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol has a molecular weight of 230.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-amino-5-(aminomethyl)-2,5-difluorohexane-1,6-dithiol is sourced from PubChem (CID 157263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).