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

C14H30O4S3 — CID 56984887

IUPAC3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
SMILESCCC(S)OCC(CO)(COC(S)CC)COC(S)CC
InChIInChI=1S/C14H30O4S3/c1-4-11(19)16-8-14(7-15,9-17-12(20)5-2)10-18-13(21)6-3/h11-13,15,19-21H,4-10H2,1-3H3
InChIKeySEPGXVYOCISKJA-UHFFFAOYSA-N
MW358.59 g/mol
LogP3.01
Rot. Bonds13

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

3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol (PubChem CID 56984887) has the molecular formula C14H30O4S3 and a molecular weight of 358.59 g/mol. Its IUPAC name is 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol.

Molecular Properties

Compound Name3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
PubChem CID56984887
Molecular FormulaC14H30O4S3
Molecular Weight358.59 g/mol
Exact Mass358.13
IUPAC Name3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol
SMILESCCC(S)OCC(CO)(COC(S)CC)COC(S)CC
InChIInChI=1S/C14H30O4S3/c1-4-11(19)16-8-14(7-15,9-17-12(20)5-2)10-18-13(21)6-3/h11-13,15,19-21H,4-10H2,1-3H3
InChIKeySEPGXVYOCISKJA-UHFFFAOYSA-N
XLogP3.01
TPSA47.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol (CID 56984887) is 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol is CCC(S)OCC(CO)(COC(S)CC)COC(S)CC.
What is the InChIKey of 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol?
The InChIKey is SEPGXVYOCISKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S3/c1-4-11(19)16-8-14(7-15,9-17-12(20)5-2)10-18-13(21)6-3/h11-13,15,19-21H,4-10H2,1-3H3.
What are the key properties of 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol?
3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol has a molecular weight of 358.59 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfanylpropoxy)-2,2-bis(1-sulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 56984887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).