1-[butylsulfanyl(methyl)phosphoryl]oxybutane

C9H21O2PS — CID 3084236

IUPAC1-[butylsulfanyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)SCCCC
InChIInChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3
InChIKeyOLNWHPYZGKSVEV-UHFFFAOYSA-N
MW224.31 g/mol
LogP4.16
Rot. Bonds8

About 1-[butylsulfanyl(methyl)phosphoryl]oxybutane

1-[butylsulfanyl(methyl)phosphoryl]oxybutane (PubChem CID 3084236) has the molecular formula C9H21O2PS and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-[butylsulfanyl(methyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butylsulfanyl(methyl)phosphoryl]oxybutane
PubChem CID3084236
Molecular FormulaC9H21O2PS
Molecular Weight224.31 g/mol
Exact Mass224.10
IUPAC Name1-[butylsulfanyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)SCCCC
InChIInChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3
InChIKeyOLNWHPYZGKSVEV-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[decoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine
CID 559681
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
CID 170848700
butoxy(octylsulfanyl)phosphinic acid;zinc
CID 175444603
1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
magnesium dibutyl phosphate
CID 21400580
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
dibutyl hydrogen phosphate
CID 158586372
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600

Frequently Asked Questions

What is the IUPAC name of 1-[butylsulfanyl(methyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butylsulfanyl(methyl)phosphoryl]oxybutane (CID 3084236) is 1-[butylsulfanyl(methyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butylsulfanyl(methyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butylsulfanyl(methyl)phosphoryl]oxybutane is CCCCOP(C)(=O)SCCCC.
What is the InChIKey of 1-[butylsulfanyl(methyl)phosphoryl]oxybutane?
The InChIKey is OLNWHPYZGKSVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3.
What are the key properties of 1-[butylsulfanyl(methyl)phosphoryl]oxybutane?
1-[butylsulfanyl(methyl)phosphoryl]oxybutane has a molecular weight of 224.31 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylsulfanyl(methyl)phosphoryl]oxybutane is sourced from PubChem (CID 3084236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).