(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane

C9H20ClO2PS2 — CID 22811655

IUPAC(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
SMILESCCOP(=O)(SCCCCl)S[C@@H](C)CC
InChIInChI=1S/C9H20ClO2PS2/c1-4-9(3)15-13(11,12-5-2)14-8-6-7-10/h9H,4-8H2,1-3H3/t9-,13?/m0/s1
InChIKeyJGQHLNMFYPIVTG-LLTODGECSA-N
MW290.82 g/mol
LogP5.02
Rot. Bonds9

About (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane

(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane (PubChem CID 22811655) has the molecular formula C9H20ClO2PS2 and a molecular weight of 290.82 g/mol. Its IUPAC name is (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane.

Molecular Properties

Compound Name(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
PubChem CID22811655
Molecular FormulaC9H20ClO2PS2
Molecular Weight290.82 g/mol
Exact Mass290.03
IUPAC Name(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane
SMILESCCOP(=O)(SCCCCl)S[C@@H](C)CC
InChIInChI=1S/C9H20ClO2PS2/c1-4-9(3)15-13(11,12-5-2)14-8-6-7-10/h9H,4-8H2,1-3H3/t9-,13?/m0/s1
InChIKeyJGQHLNMFYPIVTG-LLTODGECSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
CID 13343966
2-[ethoxy(pentan-2-ylsulfanyl)phosphoryl]sulfanylpentane
CID 66524256
butan-2-ylsulfanyl-ethoxy-hydroxy-sulfanylidene-lambda5-phosphane
CID 12918771
1-[ethoxy(propylsulfanylmethylsulfanyl)phosphoryl]sulfanyl-2-methylpropane
CID 88780070
potassium butan-2-ylsulfanyl-ethoxy-oxido-sulfanylidene-λ5-phosphane
CID 23699412
2-[2-chloroethyl(ethoxy)phosphoryl]propane
CID 71392643
2-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,2-thiazolidine 1-oxide
CID 70128109
1-[chloro(ethoxy)phosphoryl]sulfanyl-3-methylbutane
CID 21430275
N-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-N-hex-5-enylmethanethioamide
CID 54136413
diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 87195358
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
1-[ethylsulfanyl(ethylsulfanylmethylsulfanyl)phosphoryl]oxyethane
CID 23337985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane?
The IUPAC name of (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane (CID 22811655) is (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane.
What is the SMILES notation for (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane?
The canonical SMILES for (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane is CCOP(=O)(SCCCCl)S[C@@H](C)CC.
What is the InChIKey of (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane?
The InChIKey is JGQHLNMFYPIVTG-LLTODGECSA-N. The full InChI is InChI=1S/C9H20ClO2PS2/c1-4-9(3)15-13(11,12-5-2)14-8-6-7-10/h9H,4-8H2,1-3H3/t9-,13?/m0/s1.
What are the key properties of (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane?
(2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane has a molecular weight of 290.82 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloropropylsulfanyl(ethoxy)phosphoryl]sulfanylbutane is sourced from PubChem (CID 22811655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).