hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol

C27H44S3 — CID 170024253

IUPAChexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol
SMILESSC12CCCCC3(S)C4CCC(C4)C4CCC(CC(CCC13S)C4)C1CCC(C1)C2
InChIInChI=1S/C27H44S3/c28-25-10-1-2-11-26(29)24-8-7-23(16-24)22-6-5-21(20-4-3-19(15-20)17-25)13-18(14-22)9-12-27(25,26)30/h18-24,28-30H,1-17H2
InChIKeyHTAAQZLTKZYLDN-UHFFFAOYSA-N
MW464.85 g/mol
LogP8.02
Rot. Bonds

About hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol

hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol (PubChem CID 170024253) has the molecular formula C27H44S3 and a molecular weight of 464.85 g/mol. Its IUPAC name is hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol.

Molecular Properties

Compound Namehexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol
PubChem CID170024253
Molecular FormulaC27H44S3
Molecular Weight464.85 g/mol
Exact Mass464.26
IUPAC Namehexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol
SMILESSC12CCCCC3(S)C4CCC(C4)C4CCC(CC(CCC13S)C4)C1CCC(C1)C2
InChIInChI=1S/C27H44S3/c28-25-10-1-2-11-26(29)24-8-7-23(16-24)22-6-5-21(20-4-3-19(15-20)17-25)13-18(14-22)9-12-27(25,26)30/h18-24,28-30H,1-17H2
InChIKeyHTAAQZLTKZYLDN-UHFFFAOYSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

spiro[bicyclo[2.2.1]heptane-2,1'-cycloheptane]
CID 86249645
spiro[bicyclo[2.2.1]heptane-2,1'-cyclobutane]
CID 22273219
tricyclo[4.2.1.03,7]nonane;tricyclo[6.2.1.01,5]undecane
CID 144554532
1-(2-bicyclo[2.2.1]heptanyl)-5-azabicyclo[2.1.1]hexane
CID 139446370
tricyclo[4.3.1.12,5]undecan-1-amine
CID 18965986
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
1-[1-(2-bicyclo[2.2.1]heptanyl)cyclobutyl]-N-methylmethanamine
CID 130494580
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbicyclo[2.2.1]heptane
CID 19890420
2-bicyclo[2.2.1]heptanyl-(1-hydroxycyclopentyl)methanone
CID 130494486
1-methyl-2-(6-methyl-3-bicyclo[4.2.1]nonanyl)cyclopropan-1-ol
CID 123164851
[1-(2-bicyclo[2.2.1]heptanyl)cyclobutyl]methanamine
CID 130494579

Frequently Asked Questions

What is the IUPAC name of hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol?
The IUPAC name of hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol (CID 170024253) is hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol.
What is the SMILES notation for hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol?
The canonical SMILES for hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol is SC12CCCCC3(S)C4CCC(C4)C4CCC(CC(CCC13S)C4)C1CCC(C1)C2.
What is the InChIKey of hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol?
The InChIKey is HTAAQZLTKZYLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44S3/c28-25-10-1-2-11-26(29)24-8-7-23(16-24)22-6-5-21(20-4-3-19(15-20)17-25)13-18(14-22)9-12-27(25,26)30/h18-24,28-30H,1-17H2.
What are the key properties of hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol?
hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol has a molecular weight of 464.85 g/mol, XLogP of 8.02, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[13.5.4.14,19.15,8.121,24.010,16]heptacosane-10,15,16-trithiol is sourced from PubChem (CID 170024253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).