hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane

C12H27O5PS — CID 3055271

IUPAChexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
SMILESCCCCC(C)OP(=S)(OCCOC)OCCOC
InChIInChI=1S/C12H27O5PS/c1-5-6-7-12(2)17-18(19,15-10-8-13-3)16-11-9-14-4/h12H,5-11H2,1-4H3
InChIKeyUHLBGOLXQNJETN-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.13
Rot. Bonds13

About hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane

hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane (PubChem CID 3055271) has the molecular formula C12H27O5PS and a molecular weight of 314.38 g/mol. Its IUPAC name is hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namehexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
PubChem CID3055271
Molecular FormulaC12H27O5PS
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Namehexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane
SMILESCCCCC(C)OP(=S)(OCCOC)OCCOC
InChIInChI=1S/C12H27O5PS/c1-5-6-7-12(2)17-18(19,15-10-8-13-3)16-11-9-14-4/h12H,5-11H2,1-4H3
InChIKeyUHLBGOLXQNJETN-UHFFFAOYSA-N
XLogP3.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Phosphorothioic acid, O,O-diethyl O-((tetrahydro-2-furanyl)methyl) ester
CID 107114
Phosphorothioic acid, O,O-diethyl S-hexyl ester
CID 167139
O-Butan-2-yl O,O-bis(2-methoxyethyl) phosphorothioate
CID 3055269
O,O-Bis(2-methoxyethyl) O-pentan-2-yl phosphorothioate
CID 3055270
O-Heptan-2-yl O,O-bis(2-methoxyethyl) phosphorothioate
CID 3055272
O,O-Bis(2-methoxyethyl) O-nonan-2-yl phosphorothioate
CID 3055273
O,O-Bis(2-ethoxyethyl) O-pentan-2-yl phosphorothioate
CID 3055278
Phosphorothioic acid, O,O-bis(2-ethoxyethyl) S-hexyl ester
CID 3055279
O,O-Bis(2-ethoxyethyl) O-heptan-2-yl phosphorothioate
CID 3055280
O,O-Bis(2-methoxyethyl) O-octan-2-yl phosphorothioate
CID 3055287
Phosphorothioic acid, O,O-dimethyl S-hexyl ester
CID 3061884
Ethyl 2-methoxypentyl hydrogen phosphate
CID 20651961

Frequently Asked Questions

What is the IUPAC name of hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The IUPAC name of hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane (CID 3055271) is hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The canonical SMILES for hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane is CCCCC(C)OP(=S)(OCCOC)OCCOC.
What is the InChIKey of hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
The InChIKey is UHLBGOLXQNJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O5PS/c1-5-6-7-12(2)17-18(19,15-10-8-13-3)16-11-9-14-4/h12H,5-11H2,1-4H3.
What are the key properties of hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane?
hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane has a molecular weight of 314.38 g/mol, XLogP of 3.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yloxy-bis(2-methoxyethoxy)-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 3055271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).