1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol

C14H30O2S3 — CID 87875026

IUPAC1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)CCC(O)CSCCC(O)SC(C)(C)S
InChIInChI=1S/C14H30O2S3/c1-13(2,3)8-6-11(15)10-18-9-7-12(16)19-14(4,5)17/h11-12,15-17H,6-10H2,1-5H3
InChIKeyUMGRZOFSYSQLND-UHFFFAOYSA-N
MW326.59 g/mol
LogP4.01
Rot. Bonds9

About 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol

1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol (PubChem CID 87875026) has the molecular formula C14H30O2S3 and a molecular weight of 326.59 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol
PubChem CID87875026
Molecular FormulaC14H30O2S3
Molecular Weight326.59 g/mol
Exact Mass326.14
IUPAC Name1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol
SMILESCC(C)(C)CCC(O)CSCCC(O)SC(C)(C)S
InChIInChI=1S/C14H30O2S3/c1-13(2,3)8-6-11(15)10-18-9-7-12(16)19-14(4,5)17/h11-12,15-17H,6-10H2,1-5H3
InChIKeyUMGRZOFSYSQLND-UHFFFAOYSA-N
XLogP4.01
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol?
The IUPAC name of 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol (CID 87875026) is 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol.
What is the SMILES notation for 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol?
The canonical SMILES for 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol is CC(C)(C)CCC(O)CSCCC(O)SC(C)(C)S.
What is the InChIKey of 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol?
The InChIKey is UMGRZOFSYSQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S3/c1-13(2,3)8-6-11(15)10-18-9-7-12(16)19-14(4,5)17/h11-12,15-17H,6-10H2,1-5H3.
What are the key properties of 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol?
1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol has a molecular weight of 326.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2-sulfanylpropan-2-ylsulfanyl)propyl]sulfanyl-5,5-dimethylhexan-2-ol is sourced from PubChem (CID 87875026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).