[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol

C16H30S8 — CID 87796612

IUPAC[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(CCCSCCSCCCC2SCC(CS)S2)S1
InChIInChI=1S/C16H30S8/c17-9-13-11-21-15(23-13)3-1-5-19-7-8-20-6-2-4-16-22-12-14(10-18)24-16/h13-18H,1-12H2
InChIKeyKBWTUEHOZAMFEW-UHFFFAOYSA-N
MW478.95 g/mol
LogP6.22
Rot. Bonds13

About [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol

[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol (PubChem CID 87796612) has the molecular formula C16H30S8 and a molecular weight of 478.95 g/mol. Its IUPAC name is [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol
PubChem CID87796612
Molecular FormulaC16H30S8
Molecular Weight478.95 g/mol
Exact Mass478.01
IUPAC Name[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(CCCSCCSCCCC2SCC(CS)S2)S1
InChIInChI=1S/C16H30S8/c17-9-13-11-21-15(23-13)3-1-5-19-7-8-20-6-2-4-16-22-12-14(10-18)24-16/h13-18H,1-12H2
InChIKeyKBWTUEHOZAMFEW-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[6-[2-[2-[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59110868
[(2R,4R)-2-propyl-1,3-dithiolan-4-yl]methanol
CID 71410701
[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 87796437
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
S-[[2-[5-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]pentylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602208
[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
4-methyl-2-pentyl-1,3-dithiolane
CID 87588710
4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one
CID 174462747
[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol
CID 22601988
1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
CID 88602089
[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol
CID 163734629
3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propane-1-thiol
CID 139816250

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol?
The IUPAC name of [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol (CID 87796612) is [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol.
What is the SMILES notation for [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol?
The canonical SMILES for [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol is SCC1CSC(CCCSCCSCCCC2SCC(CS)S2)S1.
What is the InChIKey of [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol?
The InChIKey is KBWTUEHOZAMFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S8/c17-9-13-11-21-15(23-13)3-1-5-19-7-8-20-6-2-4-16-22-12-14(10-18)24-16/h13-18H,1-12H2.
What are the key properties of [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol?
[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol has a molecular weight of 478.95 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol is sourced from PubChem (CID 87796612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).