4-(aminomethyl)octane-1,3,6,8-tetrathiol

C9H21NS4 — CID 175508393

IUPAC4-(aminomethyl)octane-1,3,6,8-tetrathiol
SMILESNCC(CC(S)CCS)C(S)CCS
InChIInChI=1S/C9H21NS4/c10-6-7(9(14)2-4-12)5-8(13)1-3-11/h7-9,11-14H,1-6,10H2
InChIKeyYFIKKPPMIAQMNH-UHFFFAOYSA-N
MW271.54 g/mol
LogP2.19
Rot. Bonds8

About 4-(aminomethyl)octane-1,3,6,8-tetrathiol

4-(aminomethyl)octane-1,3,6,8-tetrathiol (PubChem CID 175508393) has the molecular formula C9H21NS4 and a molecular weight of 271.54 g/mol. Its IUPAC name is 4-(aminomethyl)octane-1,3,6,8-tetrathiol.

Molecular Properties

Compound Name4-(aminomethyl)octane-1,3,6,8-tetrathiol
PubChem CID175508393
Molecular FormulaC9H21NS4
Molecular Weight271.54 g/mol
Exact Mass271.06
IUPAC Name4-(aminomethyl)octane-1,3,6,8-tetrathiol
SMILESNCC(CC(S)CCS)C(S)CCS
InChIInChI=1S/C9H21NS4/c10-6-7(9(14)2-4-12)5-8(13)1-3-11/h7-9,11-14H,1-6,10H2
InChIKeyYFIKKPPMIAQMNH-UHFFFAOYSA-N
XLogP2.19
TPSA26.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.54
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentane-1,3,5-trithiol
CID 19807040
hexane-1,3,4,6-tetrathiol
CID 57180046
5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
CID 175084958
butane-1,1,2,4-tetrathiol
CID 18963173
7-aminoheptane-1,3-dithiol
CID 167040747
(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
CID 141367685
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
3-aminopropane-1,2-dithiol
CID 54490245
(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
CID 141367683
butane-1,3-dithiol
CID 520119
undecane-1,4,8,11-tetrathiol
CID 57041789
5-aminopentane-1,2-dithiol
CID 166165559

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)octane-1,3,6,8-tetrathiol?
The IUPAC name of 4-(aminomethyl)octane-1,3,6,8-tetrathiol (CID 175508393) is 4-(aminomethyl)octane-1,3,6,8-tetrathiol.
What is the SMILES notation for 4-(aminomethyl)octane-1,3,6,8-tetrathiol?
The canonical SMILES for 4-(aminomethyl)octane-1,3,6,8-tetrathiol is NCC(CC(S)CCS)C(S)CCS.
What is the InChIKey of 4-(aminomethyl)octane-1,3,6,8-tetrathiol?
The InChIKey is YFIKKPPMIAQMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS4/c10-6-7(9(14)2-4-12)5-8(13)1-3-11/h7-9,11-14H,1-6,10H2.
What are the key properties of 4-(aminomethyl)octane-1,3,6,8-tetrathiol?
4-(aminomethyl)octane-1,3,6,8-tetrathiol has a molecular weight of 271.54 g/mol, XLogP of 2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)octane-1,3,6,8-tetrathiol is sourced from PubChem (CID 175508393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).