1-[chloro(ethyl)phosphoryl]sulfanylbutane

C6H14ClOPS — CID 20555802

IUPAC1-[chloro(ethyl)phosphoryl]sulfanylbutane
SMILESCCCCSP(=O)(Cl)CC
InChIInChI=1S/C6H14ClOPS/c1-3-5-6-10-9(7,8)4-2/h3-6H2,1-2H3
InChIKeyLTPSPPLLTDMBAV-UHFFFAOYSA-N
MW200.67 g/mol
LogP3.97
Rot. Bonds5

About 1-[chloro(ethyl)phosphoryl]sulfanylbutane

1-[chloro(ethyl)phosphoryl]sulfanylbutane (PubChem CID 20555802) has the molecular formula C6H14ClOPS and a molecular weight of 200.67 g/mol. Its IUPAC name is 1-[chloro(ethyl)phosphoryl]sulfanylbutane.

Molecular Properties

Compound Name1-[chloro(ethyl)phosphoryl]sulfanylbutane
PubChem CID20555802
Molecular FormulaC6H14ClOPS
Molecular Weight200.67 g/mol
Exact Mass200.02
IUPAC Name1-[chloro(ethyl)phosphoryl]sulfanylbutane
SMILESCCCCSP(=O)(Cl)CC
InChIInChI=1S/C6H14ClOPS/c1-3-5-6-10-9(7,8)4-2/h3-6H2,1-2H3
InChIKeyLTPSPPLLTDMBAV-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

butylsulfanyl-chloro-ethyl-sulfanylidene-lambda5-phosphane
CID 15055139
1-dichlorophosphorylsulfanylhexane
CID 19915290
dichloro-pentylsulfanyl-sulfanylidene-lambda5-phosphane
CID 15833782
butylsulfanyl-chloro-methoxy-sulfanylidene-λ5-phosphane
CID 57280787
N-[ethyl(pentylsulfanyl)phosphoryl]-N-methylmethanamine
CID 102289077
1-[butylsulfanyl(methyl)phosphoryl]oxybutane
CID 3084236
decylsulfanylphosphonic acid
CID 21217457
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
CID 170848700
2-[chloro(ethyl)phosphoryl]sulfanylpropane
CID 88693178
1-[chloro(methyl)phosphoryl]butane
CID 14592594
1-[ethyl(propylsulfanyl)phosphoryl]sulfanylpropane
CID 22226137
N-[butylsulfanyl(diethylamino)phosphinothioyl]-N-ethylethanamine
CID 2361198

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(ethyl)phosphoryl]sulfanylbutane?
The IUPAC name of 1-[chloro(ethyl)phosphoryl]sulfanylbutane (CID 20555802) is 1-[chloro(ethyl)phosphoryl]sulfanylbutane.
What is the SMILES notation for 1-[chloro(ethyl)phosphoryl]sulfanylbutane?
The canonical SMILES for 1-[chloro(ethyl)phosphoryl]sulfanylbutane is CCCCSP(=O)(Cl)CC.
What is the InChIKey of 1-[chloro(ethyl)phosphoryl]sulfanylbutane?
The InChIKey is LTPSPPLLTDMBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClOPS/c1-3-5-6-10-9(7,8)4-2/h3-6H2,1-2H3.
What are the key properties of 1-[chloro(ethyl)phosphoryl]sulfanylbutane?
1-[chloro(ethyl)phosphoryl]sulfanylbutane has a molecular weight of 200.67 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(ethyl)phosphoryl]sulfanylbutane is sourced from PubChem (CID 20555802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).