5,5-bis(butylsulfanyl)pentan-1-ol

C13H28OS2 — CID 14295908

IUPAC5,5-bis(butylsulfanyl)pentan-1-ol
SMILESCCCCSC(CCCCO)SCCCC
InChIInChI=1S/C13H28OS2/c1-3-5-11-15-13(9-7-8-10-14)16-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyBDBUGDGITGNMLZ-UHFFFAOYSA-N
MW264.50 g/mol
LogP4.54
Rot. Bonds12

About 5,5-bis(butylsulfanyl)pentan-1-ol

5,5-bis(butylsulfanyl)pentan-1-ol (PubChem CID 14295908) has the molecular formula C13H28OS2 and a molecular weight of 264.50 g/mol. Its IUPAC name is 5,5-bis(butylsulfanyl)pentan-1-ol.

Molecular Properties

Compound Name5,5-bis(butylsulfanyl)pentan-1-ol
PubChem CID14295908
Molecular FormulaC13H28OS2
Molecular Weight264.50 g/mol
Exact Mass264.16
IUPAC Name5,5-bis(butylsulfanyl)pentan-1-ol
SMILESCCCCSC(CCCCO)SCCCC
InChIInChI=1S/C13H28OS2/c1-3-5-11-15-13(9-7-8-10-14)16-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyBDBUGDGITGNMLZ-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Methylsulfanyl)pentan-1-ol
CID 12272140
1,3-Dithiane-2-butanol
CID 12233632
(2-Butyl-1,3-dithiolan-4-yl)methanol
CID 12792468
1-(Butylsulfanyl)hexan-2-ol
CID 14094711
6-Propan-2-ylsulfanylhexan-1-ol
CID 54550759
1-(Propylsulfanyl)pentan-2-ol
CID 65130016
1-(Ethylsulfanyl)hexan-2-ol
CID 65131215
4-(Butylsulfanyl)butan-1-ol
CID 220051
4-(Tert-butylsulfanyl)butan-1-ol
CID 253476
5,5-Bis(propan-2-ylsulfanyl)pentane-1,2,3-triol
CID 239089
1-Pentanol, 5-(ethylthio)-
CID 554416
6-Ethylsulfanylhexan-1-ol
CID 13057494

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(butylsulfanyl)pentan-1-ol?
The IUPAC name of 5,5-bis(butylsulfanyl)pentan-1-ol (CID 14295908) is 5,5-bis(butylsulfanyl)pentan-1-ol.
What is the SMILES notation for 5,5-bis(butylsulfanyl)pentan-1-ol?
The canonical SMILES for 5,5-bis(butylsulfanyl)pentan-1-ol is CCCCSC(CCCCO)SCCCC.
What is the InChIKey of 5,5-bis(butylsulfanyl)pentan-1-ol?
The InChIKey is BDBUGDGITGNMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS2/c1-3-5-11-15-13(9-7-8-10-14)16-12-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 5,5-bis(butylsulfanyl)pentan-1-ol?
5,5-bis(butylsulfanyl)pentan-1-ol has a molecular weight of 264.50 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(butylsulfanyl)pentan-1-ol is sourced from PubChem (CID 14295908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).