6-octoxydiazinane-3-thiol

C12H26N2OS — CID 140569598

IUPAC6-octoxydiazinane-3-thiol
SMILESCCCCCCCCOC1CCC(S)NN1
InChIInChI=1S/C12H26N2OS/c1-2-3-4-5-6-7-10-15-11-8-9-12(16)14-13-11/h11-14,16H,2-10H2,1H3
InChIKeyCIAJPOKNRHNDEP-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.83
Rot. Bonds8

About 6-octoxydiazinane-3-thiol

6-octoxydiazinane-3-thiol (PubChem CID 140569598) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 6-octoxydiazinane-3-thiol.

Molecular Properties

Compound Name6-octoxydiazinane-3-thiol
PubChem CID140569598
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name6-octoxydiazinane-3-thiol
SMILESCCCCCCCCOC1CCC(S)NN1
InChIInChI=1S/C12H26N2OS/c1-2-3-4-5-6-7-10-15-11-8-9-12(16)14-13-11/h11-14,16H,2-10H2,1H3
InChIKeyCIAJPOKNRHNDEP-UHFFFAOYSA-N
XLogP2.83
TPSA33.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 14691467
4-pentoxypiperidine
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1-ethyl-4-hexoxycyclohexane
CID 142019346
(3S)-3-hexadecoxythiolane 1,1-dioxide
CID 98117286
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 6-octoxydiazinane-3-thiol?
The IUPAC name of 6-octoxydiazinane-3-thiol (CID 140569598) is 6-octoxydiazinane-3-thiol.
What is the SMILES notation for 6-octoxydiazinane-3-thiol?
The canonical SMILES for 6-octoxydiazinane-3-thiol is CCCCCCCCOC1CCC(S)NN1.
What is the InChIKey of 6-octoxydiazinane-3-thiol?
The InChIKey is CIAJPOKNRHNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-2-3-4-5-6-7-10-15-11-8-9-12(16)14-13-11/h11-14,16H,2-10H2,1H3.
What are the key properties of 6-octoxydiazinane-3-thiol?
6-octoxydiazinane-3-thiol has a molecular weight of 246.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxydiazinane-3-thiol is sourced from PubChem (CID 140569598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).