bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane

C16H35O2PS2 — CID 22164564

IUPACbis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCC(C)COP(=S)(S)OCC(C)CCCCC
InChIInChI=1S/C16H35O2PS2/c1-5-7-9-11-15(3)13-17-19(20,21)18-14-16(4)12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)
InChIKeyCQXDKJPYPVZDTR-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.61
Rot. Bonds14

About bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane

bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 22164564) has the molecular formula C16H35O2PS2 and a molecular weight of 354.56 g/mol. Its IUPAC name is bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID22164564
Molecular FormulaC16H35O2PS2
Molecular Weight354.56 g/mol
Exact Mass354.18
IUPAC Namebis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCC(C)COP(=S)(S)OCC(C)CCCCC
InChIInChI=1S/C16H35O2PS2/c1-5-7-9-11-15(3)13-17-19(20,21)18-14-16(4)12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,20,21)
InChIKeyCQXDKJPYPVZDTR-UHFFFAOYSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dimethylhexoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 56996091
di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
CID 54607094
CID 54607094
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250
CID 156594251
CID 156594251
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
CID 174264206
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
8-methyloctadecane
CID 530154
11-methylpentacosane
CID 526107
7,13-dimethylnonatriacontane
CID 91752073
7,13-dimethylhexacosane
CID 91751102

Frequently Asked Questions

What is the IUPAC name of bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane (CID 22164564) is bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCC(C)COP(=S)(S)OCC(C)CCCCC.
What is the InChIKey of bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is CQXDKJPYPVZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2/c1-5-7-9-11-15(3)13-17-19(20,21)18-14-16(4)12-10-8-6-2/h15-16H,5-14H2,1-4H3,(H,20,21).
What are the key properties of bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane?
bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 354.56 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 22164564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).