2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol

C14H24S6 — CID 139970538

IUPAC2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol
SMILESSCCSSC12CC3CC(C1)CC(SSCCS)(C3)C2
InChIInChI=1S/C14H24S6/c15-1-3-17-19-13-6-11-5-12(7-13)9-14(8-11,10-13)20-18-4-2-16/h11-12,15-16H,1-10H2
InChIKeyFPFJYTCTFYLLQY-UHFFFAOYSA-N
MW384.75 g/mol
LogP5.70
Rot. Bonds8

About 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol

2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol (PubChem CID 139970538) has the molecular formula C14H24S6 and a molecular weight of 384.75 g/mol. Its IUPAC name is 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol
PubChem CID139970538
Molecular FormulaC14H24S6
Molecular Weight384.75 g/mol
Exact Mass384.02
IUPAC Name2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol
SMILESSCCSSC12CC3CC(C1)CC(SSCCS)(C3)C2
InChIInChI=1S/C14H24S6/c15-1-3-17-19-13-6-11-5-12(7-13)9-14(8-11,10-13)20-18-4-2-16/h11-12,15-16H,1-10H2
InChIKeyFPFJYTCTFYLLQY-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantylthiol
CID 99730
Adamantane-2-thiol
CID 584813
1,3-Bis(sulfanylmethyl)adamantane
CID 86170738
1,3,5-Trimercaptomethyladamantane
CID 129748318
Tetrathioadamantane
CID 129808351
Dithio adamantane
CID 129808398
2,4,6,8-Tetrathioadamantane
CID 129808265
6,8-Tetrathioadamantane
CID 129809448
4,6,8-Tetrathio-adamantane
CID 129819211
Hexathioadamantane
CID 129819295
8,9,10-Hexathioadamantane
CID 129819304
(Adamantan-1-yl)methanethiol
CID 12159624

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol?
The IUPAC name of 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol (CID 139970538) is 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol.
What is the SMILES notation for 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol?
The canonical SMILES for 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol is SCCSSC12CC3CC(C1)CC(SSCCS)(C3)C2.
What is the InChIKey of 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol?
The InChIKey is FPFJYTCTFYLLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S6/c15-1-3-17-19-13-6-11-5-12(7-13)9-14(8-11,10-13)20-18-4-2-16/h11-12,15-16H,1-10H2.
What are the key properties of 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol?
2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol has a molecular weight of 384.75 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-sulfanylethyldisulfanyl)-1-adamantyl]disulfanyl]ethanethiol is sourced from PubChem (CID 139970538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).