1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol

C17H35FO2S — CID 159062370

IUPAC1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COCCCC
InChIInChI=1S/C17H35FO2S/c1-4-6-8-9-10-16(18)12-15(3)21-14-17(19)13-20-11-7-5-2/h15-17,19H,4-14H2,1-3H3
InChIKeyJYPZWSZRKLAYQQ-UHFFFAOYSA-N
MW322.53 g/mol
LogP4.98
Rot. Bonds15

About 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol

1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol (PubChem CID 159062370) has the molecular formula C17H35FO2S and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
PubChem CID159062370
Molecular FormulaC17H35FO2S
Molecular Weight322.53 g/mol
Exact Mass322.23
IUPAC Name1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
SMILESCCCCCCC(F)CC(C)SCC(O)COCCCC
InChIInChI=1S/C17H35FO2S/c1-4-6-8-9-10-16(18)12-15(3)21-14-17(19)13-20-11-7-5-2/h15-17,19H,4-14H2,1-3H3
InChIKeyJYPZWSZRKLAYQQ-UHFFFAOYSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol (CID 159062370) is 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol is CCCCCCC(F)CC(C)SCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
The InChIKey is JYPZWSZRKLAYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35FO2S/c1-4-6-8-9-10-16(18)12-15(3)21-14-17(19)13-20-11-7-5-2/h15-17,19H,4-14H2,1-3H3.
What are the key properties of 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol?
1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol has a molecular weight of 322.53 g/mol, XLogP of 4.98, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 159062370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).