1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol

C9H17ClOSSe — CID 10902270

IUPAC1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol
SMILESC=C(SCCCC)[Se]CC(O)CCl
InChIInChI=1S/C9H17ClOSSe/c1-3-4-5-12-8(2)13-7-9(11)6-10/h9,11H,2-7H2,1H3
InChIKeyNCOMTRHGBBFRTP-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.71
Rot. Bonds8

About 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol

1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol (PubChem CID 10902270) has the molecular formula C9H17ClOSSe and a molecular weight of 287.71 g/mol. Its IUPAC name is 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol
PubChem CID10902270
Molecular FormulaC9H17ClOSSe
Molecular Weight287.71 g/mol
Exact Mass287.99
IUPAC Name1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol
SMILESC=C(SCCCC)[Se]CC(O)CCl
InChIInChI=1S/C9H17ClOSSe/c1-3-4-5-12-8(2)13-7-9(11)6-10/h9,11H,2-7H2,1H3
InChIKeyNCOMTRHGBBFRTP-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol?
The IUPAC name of 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol (CID 10902270) is 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol?
The canonical SMILES for 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol is C=C(SCCCC)[Se]CC(O)CCl.
What is the InChIKey of 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol?
The InChIKey is NCOMTRHGBBFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClOSSe/c1-3-4-5-12-8(2)13-7-9(11)6-10/h9,11H,2-7H2,1H3.
What are the key properties of 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol?
1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol has a molecular weight of 287.71 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfanylethenylselanyl)-3-chloropropan-2-ol is sourced from PubChem (CID 10902270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).