[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol

C16H20S9 — CID 141049455

IUPAC[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol
SMILESSCC1=CSC(CCSc2ccc(SCCC3SC=C(CS)S3)s2)S1
InChIInChI=1S/C16H20S9/c17-7-11-9-21-15(23-11)3-5-19-13-1-2-14(25-13)20-6-4-16-22-10-12(8-18)24-16/h1-2,9-10,15-18H,3-8H2
InChIKeyLTUDIWQLSWPCGT-UHFFFAOYSA-N
MW500.94 g/mol
LogP7.87
Rot. Bonds10

About [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol

[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol (PubChem CID 141049455) has the molecular formula C16H20S9 and a molecular weight of 500.94 g/mol. Its IUPAC name is [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol
PubChem CID141049455
Molecular FormulaC16H20S9
Molecular Weight500.94 g/mol
Exact Mass499.91
IUPAC Name[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol
SMILESSCC1=CSC(CCSc2ccc(SCCC3SC=C(CS)S3)s2)S1
InChIInChI=1S/C16H20S9/c17-7-11-9-21-15(23-11)3-5-19-13-1-2-14(25-13)20-6-4-16-22-10-12(8-18)24-16/h1-2,9-10,15-18H,3-8H2
InChIKeyLTUDIWQLSWPCGT-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenethiol
CID 522674
2-(Hexylthio)thiophene
CID 575663
2-([[(Thien-2-yl)thio]methyl]thio)thiophene
CID 6422751
Thiophene, 2-(butylthio)-
CID 520967
Allyl thienyl sulfide
CID 11829697
Thiophene, 2-(1-methylpropyl)thio
CID 528913
Thiophene, 2-(cyclopentylthio)-
CID 575655
4-(2-Thienylthio)tetrahydrothiophene-2-thione
CID 14433406
2-Di-(2-thienyl)-2,5,8,11-tetrathiadodecane
CID 129705118
3-Ethylthio-2-butylthiothiophene
CID 129794150
4-(2-Thienylthio)-tetrahydrothiophene-2-thiol
CID 129796705
2-(1-Thiophen-2-ylsulfanylbutylsulfanyl)thiophene
CID 134986619

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol (CID 141049455) is [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol is SCC1=CSC(CCSc2ccc(SCCC3SC=C(CS)S3)s2)S1.
What is the InChIKey of [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol?
The InChIKey is LTUDIWQLSWPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S9/c17-7-11-9-21-15(23-11)3-5-19-13-1-2-14(25-13)20-6-4-16-22-10-12(8-18)24-16/h1-2,9-10,15-18H,3-8H2.
What are the key properties of [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol?
[2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol has a molecular weight of 500.94 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[5-[2-[4-(sulfanylmethyl)-1,3-dithiol-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 141049455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).