1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol

C9H20S5 — CID 170374294

IUPAC1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
SMILESCCC(S)CSCC(CS)SCCS
InChIInChI=1S/C9H20S5/c1-2-8(12)6-13-7-9(5-11)14-4-3-10/h8-12H,2-7H2,1H3
InChIKeyTYEMTHRRGGRSQP-UHFFFAOYSA-N
MW288.59 g/mol
LogP3.39
Rot. Bonds9

About 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol

1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol (PubChem CID 170374294) has the molecular formula C9H20S5 and a molecular weight of 288.59 g/mol. Its IUPAC name is 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol.

Molecular Properties

Compound Name1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
PubChem CID170374294
Molecular FormulaC9H20S5
Molecular Weight288.59 g/mol
Exact Mass288.02
IUPAC Name1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
SMILESCCC(S)CSCC(CS)SCCS
InChIInChI=1S/C9H20S5/c1-2-8(12)6-13-7-9(5-11)14-4-3-10/h8-12H,2-7H2,1H3
InChIKeyTYEMTHRRGGRSQP-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.59
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
3-(2-sulfanylethylsulfanyl)-2-[1-(2-sulfanylethylsulfanyl)butan-2-ylsulfanyl]propane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 160834171
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
3-[3-(2-hydroxyethylsulfanyl)-2-sulfanylpropyl]sulfanyl-2-(2-sulfanylethylsulfanyl)propan-1-ol
CID 153325254
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
3-(disulfanyl)-2-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 155237339
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutane-2-thiol
CID 175462193
2-(2-sulfanylethylsulfanyl)-3-[[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]trisulfanyl]propane-1-thiol
CID 175012684
1-butylsulfanylbutane-2-thiol
CID 141089021
2-(2-sulfanylethylsulfanyl)pentane-1-thiol
CID 23516631
1-(2-hydroxyethylsulfanyl)-3-[2-hydroxy-3-(2-hydroxyethylsulfanyl)propyl]sulfanylpropan-2-ol;3-propylsulfanyl-2-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropane-1-thiol;2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;3-(2-sulfanylethylsulfanyl)-2-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol
CID 158693477

Frequently Asked Questions

What is the IUPAC name of 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol?
The IUPAC name of 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol (CID 170374294) is 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol.
What is the SMILES notation for 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol?
The canonical SMILES for 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol is CCC(S)CSCC(CS)SCCS.
What is the InChIKey of 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol?
The InChIKey is TYEMTHRRGGRSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S5/c1-2-8(12)6-13-7-9(5-11)14-4-3-10/h8-12H,2-7H2,1H3.
What are the key properties of 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol?
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol has a molecular weight of 288.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol is sourced from PubChem (CID 170374294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).