aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane

C26H38NO2PS2 — CID 102602974

IUPACaniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESNc1ccccc1.S=P(S)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31O2PS2.C6H7N/c24-23(25,21-19-7-13-1-14(8-19)3-15(2-13)9-19)22-20-10-16-4-17(11-20)6-18(5-16)12-20;7-6-4-2-1-3-5-6/h13-18H,1-12H2,(H,24,25);1-5H,7H2
InChIKeyLSLDHRJNAGNIAR-UHFFFAOYSA-N
MW491.70 g/mol
LogP7.38
Rot. Bonds4

About aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane

aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 102602974) has the molecular formula C26H38NO2PS2 and a molecular weight of 491.70 g/mol. Its IUPAC name is aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nameaniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID102602974
Molecular FormulaC26H38NO2PS2
Molecular Weight491.70 g/mol
Exact Mass491.21
IUPAC Nameaniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane
SMILESNc1ccccc1.S=P(S)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31O2PS2.C6H7N/c24-23(25,21-19-7-13-1-14(8-19)3-15(2-13)9-19)22-20-10-16-4-17(11-20)6-18(5-16)12-20;7-6-4-2-1-3-5-6/h13-18H,1-12H2,(H,24,25);1-5H,7H2
InChIKeyLSLDHRJNAGNIAR-UHFFFAOYSA-N
XLogP7.38
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane (CID 102602974) is aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane is Nc1ccccc1.S=P(S)(OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is LSLDHRJNAGNIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31O2PS2.C6H7N/c24-23(25,21-19-7-13-1-14(8-19)3-15(2-13)9-19)22-20-10-16-4-17(11-20)6-18(5-16)12-20;7-6-4-2-1-3-5-6/h13-18H,1-12H2,(H,24,25);1-5H,7H2.
What are the key properties of aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane?
aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 491.70 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;bis(1-adamantyloxy)-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 102602974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).