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

C7H18N2S2 — CID 158670836

IUPAC(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
SMILESNC[C@@H](CS)CC[C@@H](N)CS
InChIInChI=1S/C7H18N2S2/c8-3-6(4-10)1-2-7(9)5-11/h6-7,10-11H,1-5,8-9H2/t6-,7+/m0/s1
InChIKeyQLQNNSSSLKCVQC-NKWVEPMBSA-N
MW194.37 g/mol
LogP0.53
Rot. Bonds6

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

(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol (PubChem CID 158670836) has the molecular formula C7H18N2S2 and a molecular weight of 194.37 g/mol. Its IUPAC name is (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol.

Molecular Properties

Compound Name(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
PubChem CID158670836
Molecular FormulaC7H18N2S2
Molecular Weight194.37 g/mol
Exact Mass194.09
IUPAC Name(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol
SMILESNC[C@@H](CS)CC[C@@H](N)CS
InChIInChI=1S/C7H18N2S2/c8-3-6(4-10)1-2-7(9)5-11/h6-7,10-11H,1-5,8-9H2/t6-,7+/m0/s1
InChIKeyQLQNNSSSLKCVQC-NKWVEPMBSA-N
XLogP0.53
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.37
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol?
The IUPAC name of (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol (CID 158670836) is (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol.
What is the SMILES notation for (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol?
The canonical SMILES for (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol is NC[C@@H](CS)CC[C@@H](N)CS.
What is the InChIKey of (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol?
The InChIKey is QLQNNSSSLKCVQC-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H18N2S2/c8-3-6(4-10)1-2-7(9)5-11/h6-7,10-11H,1-5,8-9H2/t6-,7+/m0/s1.
What are the key properties of (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol?
(2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol has a molecular weight of 194.37 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-amino-5-(aminomethyl)hexane-1,6-dithiol is sourced from PubChem (CID 158670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).