2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane

C18H22ClO3PS — CID 10916000

IUPAC2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane
SMILESCc1cccc(OP(=S)(OCCCl)Oc2cccc(C)c2C)c1C
InChIInChI=1S/C18H22ClO3PS/c1-13-7-5-9-17(15(13)3)21-23(24,20-12-11-19)22-18-10-6-8-14(2)16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyBSDVCYATXMBKNV-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.86
Rot. Bonds7

About 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane

2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane (PubChem CID 10916000) has the molecular formula C18H22ClO3PS and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane
PubChem CID10916000
Molecular FormulaC18H22ClO3PS
Molecular Weight384.87 g/mol
Exact Mass384.07
IUPAC Name2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane
SMILESCc1cccc(OP(=S)(OCCCl)Oc2cccc(C)c2C)c1C
InChIInChI=1S/C18H22ClO3PS/c1-13-7-5-9-17(15(13)3)21-23(24,20-12-11-19)22-18-10-6-8-14(2)16(18)4/h5-10H,11-12H2,1-4H3
InChIKeyBSDVCYATXMBKNV-UHFFFAOYSA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane?
The IUPAC name of 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane (CID 10916000) is 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane?
The canonical SMILES for 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane is Cc1cccc(OP(=S)(OCCCl)Oc2cccc(C)c2C)c1C.
What is the InChIKey of 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane?
The InChIKey is BSDVCYATXMBKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClO3PS/c1-13-7-5-9-17(15(13)3)21-23(24,20-12-11-19)22-18-10-6-8-14(2)16(18)4/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane?
2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane has a molecular weight of 384.87 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxy-bis(2,3-dimethylphenoxy)-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 10916000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).