1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol

C16H34O2S4 — CID 18694831

IUPAC1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol
SMILESCCSCC(O)CSCCSCC(O)CSC(C)C(C)(C)C
InChIInChI=1S/C16H34O2S4/c1-6-19-9-14(17)10-20-7-8-21-11-15(18)12-22-13(2)16(3,4)5/h13-15,17-18H,6-12H2,1-5H3
InChIKeyOIMMPLMLTLGUJZ-UHFFFAOYSA-N
MW386.71 g/mol
LogP4.10
Rot. Bonds13

About 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol

1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol (PubChem CID 18694831) has the molecular formula C16H34O2S4 and a molecular weight of 386.71 g/mol. Its IUPAC name is 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol
PubChem CID18694831
Molecular FormulaC16H34O2S4
Molecular Weight386.71 g/mol
Exact Mass386.14
IUPAC Name1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol
SMILESCCSCC(O)CSCCSCC(O)CSC(C)C(C)(C)C
InChIInChI=1S/C16H34O2S4/c1-6-19-9-14(17)10-20-7-8-21-11-15(18)12-22-13(2)16(3,4)5/h13-15,17-18H,6-12H2,1-5H3
InChIKeyOIMMPLMLTLGUJZ-UHFFFAOYSA-N
XLogP4.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.71
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol?
The IUPAC name of 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol (CID 18694831) is 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol?
The canonical SMILES for 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol is CCSCC(O)CSCCSCC(O)CSC(C)C(C)(C)C.
What is the InChIKey of 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol?
The InChIKey is OIMMPLMLTLGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S4/c1-6-19-9-14(17)10-20-7-8-21-11-15(18)12-22-13(2)16(3,4)5/h13-15,17-18H,6-12H2,1-5H3.
What are the key properties of 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol?
1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol has a molecular weight of 386.71 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,3-dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol is sourced from PubChem (CID 18694831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).