N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine

C9H20N2O2S3 — CID 123349872

IUPACN-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine
SMILESO=S(=O)(CCNC1CCNCC1)CCSS
InChIInChI=1S/C9H20N2O2S3/c12-16(13,8-6-15-14)7-5-11-9-1-3-10-4-2-9/h9-11,14H,1-8H2
InChIKeyQUUDWVAYJMJGRV-UHFFFAOYSA-N
MW284.47 g/mol
LogP0.32
Rot. Bonds7

About N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine

N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine (PubChem CID 123349872) has the molecular formula C9H20N2O2S3 and a molecular weight of 284.47 g/mol. Its IUPAC name is N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine
PubChem CID123349872
Molecular FormulaC9H20N2O2S3
Molecular Weight284.47 g/mol
Exact Mass284.07
IUPAC NameN-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine
SMILESO=S(=O)(CCNC1CCNCC1)CCSS
InChIInChI=1S/C9H20N2O2S3/c12-16(13,8-6-15-14)7-5-11-9-1-3-10-4-2-9/h9-11,14H,1-8H2
InChIKeyQUUDWVAYJMJGRV-UHFFFAOYSA-N
XLogP0.32
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine?
The IUPAC name of N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine (CID 123349872) is N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine.
What is the SMILES notation for N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine?
The canonical SMILES for N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine is O=S(=O)(CCNC1CCNCC1)CCSS.
What is the InChIKey of N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine?
The InChIKey is QUUDWVAYJMJGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S3/c12-16(13,8-6-15-14)7-5-11-9-1-3-10-4-2-9/h9-11,14H,1-8H2.
What are the key properties of N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine?
N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine has a molecular weight of 284.47 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine is sourced from PubChem (CID 123349872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).