3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol

C14H30O4S3 — CID 57023727

IUPAC3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
SMILESOCC(COCCCS)(COCCCS)COCCCS
InChIInChI=1S/C14H30O4S3/c15-10-14(11-16-4-1-7-19,12-17-5-2-8-20)13-18-6-3-9-21/h15,19-21H,1-13H2
InChIKeyNULJCQIIEHDLEU-UHFFFAOYSA-N
MW358.59 g/mol
LogP1.97
Rot. Bonds16

About 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol

3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol (PubChem CID 57023727) has the molecular formula C14H30O4S3 and a molecular weight of 358.59 g/mol. Its IUPAC name is 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol.

Molecular Properties

Compound Name3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
PubChem CID57023727
Molecular FormulaC14H30O4S3
Molecular Weight358.59 g/mol
Exact Mass358.13
IUPAC Name3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol
SMILESOCC(COCCCS)(COCCCS)COCCCS
InChIInChI=1S/C14H30O4S3/c15-10-14(11-16-4-1-7-19,12-17-5-2-8-20)13-18-6-3-9-21/h15,19-21H,1-13H2
InChIKeyNULJCQIIEHDLEU-UHFFFAOYSA-N
XLogP1.97
TPSA47.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol (CID 57023727) is 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol is OCC(COCCCS)(COCCCS)COCCCS.
What is the InChIKey of 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol?
The InChIKey is NULJCQIIEHDLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S3/c15-10-14(11-16-4-1-7-19,12-17-5-2-8-20)13-18-6-3-9-21/h15,19-21H,1-13H2.
What are the key properties of 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol?
3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol has a molecular weight of 358.59 g/mol, XLogP of 1.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropoxy)-2,2-bis(3-sulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 57023727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).