1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane

C7H16ClO2PS — CID 21430275

IUPAC1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane
SMILESCCOP(=O)(Cl)SCCC(C)C
InChIInChI=1S/C7H16ClO2PS/c1-4-10-11(8,9)12-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyIQYJTXZGWJKOKH-UHFFFAOYSA-N
MW230.70 g/mol
LogP4.15
Rot. Bonds6

About 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane

1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane (PubChem CID 21430275) has the molecular formula C7H16ClO2PS and a molecular weight of 230.70 g/mol. Its IUPAC name is 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane.

Molecular Properties

Compound Name1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane
PubChem CID21430275
Molecular FormulaC7H16ClO2PS
Molecular Weight230.70 g/mol
Exact Mass230.03
IUPAC Name1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane
SMILESCCOP(=O)(Cl)SCCC(C)C
InChIInChI=1S/C7H16ClO2PS/c1-4-10-11(8,9)12-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyIQYJTXZGWJKOKH-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-1-fluoro-4-methylpentane
CID 10681487
1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
CID 170851032
2-diethoxyphosphorylbutane
CID 2733649
tetrakis(3-methylbutoxy-(3-methylbutylsulfanyl)-oxido-sulfanylidene-λ5-phosphane);molybdenum(4+)
CID 140546243
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
bis(4-methylpentyl) phosphate;chromium(3+);bis(diethyl phosphate)
CID 173454909
1-[ethoxy(propylsulfanylmethylsulfanyl)phosphoryl]sulfanyl-2-methylpropane
CID 88780070
2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
CID 66524256
ethyl 16-methylheptadecyl hydrogen phosphate
CID 174994214
(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
CID 22811655
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane?
The IUPAC name of 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane (CID 21430275) is 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane.
What is the SMILES notation for 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane?
The canonical SMILES for 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane is CCOP(=O)(Cl)SCCC(C)C.
What is the InChIKey of 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane?
The InChIKey is IQYJTXZGWJKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO2PS/c1-4-10-11(8,9)12-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane?
1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane has a molecular weight of 230.70 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane is sourced from PubChem (CID 21430275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).