[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

C16H30S9 — CID 59110868

IUPAC[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CSCCSCCSCC2CSCC(CS)S2)CS1
InChIInChI=1S/C16H30S9/c17-5-13-11-24-15(12-23-13)8-20-3-1-19-2-4-21-9-16-10-22-7-14(6-18)25-16/h13-18H,1-12H2
InChIKeyWZMJXIQIZUUNFI-UHFFFAOYSA-N
MW511.02 g/mol
LogP5.48
Rot. Bonds12

About [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (PubChem CID 59110868) has the molecular formula C16H30S9 and a molecular weight of 511.02 g/mol. Its IUPAC name is [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
PubChem CID59110868
Molecular FormulaC16H30S9
Molecular Weight511.02 g/mol
Exact Mass509.98
IUPAC Name[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CSCCSCCSCC2CSCC(CS)S2)CS1
InChIInChI=1S/C16H30S9/c17-5-13-11-24-15(12-23-13)8-20-3-1-19-2-4-21-9-16-10-22-7-14(6-18)25-16/h13-18H,1-12H2
InChIKeyWZMJXIQIZUUNFI-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol with MolForge

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Launch Full Analysis

Related Compounds

[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol
CID 87796612
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
dimethyl-bis[2-(thiiran-2-ylmethylsulfanyl)ethyl]silane
CID 139986636
3-[3-sulfanyl-4-(thiiran-2-yl)-1-(thiiran-2-ylmethylsulfanyl)butan-2-yl]sulfanyl-1,6-bis(thiiran-2-yl)-4-[2-(thiiran-2-ylmethylsulfanyl)ethylsulfanyl]hexane-2,5-dithiol
CID 57243214
benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
CID 158410244
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
2-(tert-butylsulfanylmethyl)-5-[3-[(2-methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,4-dithiane
CID 90306671
2-[2-[2-(thietan-3-ylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]oxirane
CID 87433192
[2-(2-sulfanylethylsulfanylmethyl)thian-4-yl]methanedithiol
CID 175489740
2-[[[(thiiran-2-ylmethyldisulfanyl)methyldisulfanyl]methyldisulfanyl]methyl]thiirane
CID 122441293
2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
CID 146197998

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (CID 59110868) is [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is SCC1CSC(CSCCSCCSCC2CSCC(CS)S2)CS1.
What is the InChIKey of [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The InChIKey is WZMJXIQIZUUNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S9/c17-5-13-11-24-15(12-23-13)8-20-3-1-19-2-4-21-9-16-10-22-7-14(6-18)25-16/h13-18H,1-12H2.
What are the key properties of [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol has a molecular weight of 511.02 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 59110868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).