(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium

C13H19NPS2+ — CID 173023376

IUPAC(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium
SMILESCCC1(c2ccccc2)CCCCN1S[PH+]=S
InChIInChI=1S/C13H18NPS2/c1-2-13(12-8-4-3-5-9-12)10-6-7-11-14(13)17-15-16/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1
InChIKeyLFWIQBKQGFIQLB-UHFFFAOYSA-O
MW284.41 g/mol
LogP4.48
Rot. Bonds4

About (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium

(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium (PubChem CID 173023376) has the molecular formula C13H19NPS2+ and a molecular weight of 284.41 g/mol. Its IUPAC name is (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium.

Molecular Properties

Compound Name(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium
PubChem CID173023376
Molecular FormulaC13H19NPS2+
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium
SMILESCCC1(c2ccccc2)CCCCN1S[PH+]=S
InChIInChI=1S/C13H18NPS2/c1-2-13(12-8-4-3-5-9-12)10-6-7-11-14(13)17-15-16/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1
InChIKeyLFWIQBKQGFIQLB-UHFFFAOYSA-O
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70881193
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CID 10038190
1-(2,2-diphenylpiperidin-1-yl)butan-1-one
CID 174614105
1-ethyl-4-methyl-4-phenylpiperidine
CID 70451148
1-[2-(aminomethyl)-2-phenylpyrrolidin-1-yl]ethanone
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1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
(8aR)-8a-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine
CID 101053650
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
CID 141358360
2,2-diethyl-1-phenylpiperidine;silicic acid
CID 174910760
(1-phenylcyclopentyl)phosphane
CID 156579190
1-benzyl-2-phenylpiperidin-2-amine;dihydrochloride
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2-ethyl-4-oxo-2-phenylazetidine-1-sulfonyl chloride
CID 64664704

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium?
The IUPAC name of (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium (CID 173023376) is (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium.
What is the SMILES notation for (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium?
The canonical SMILES for (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium is CCC1(c2ccccc2)CCCCN1S[PH+]=S.
What is the InChIKey of (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium?
The InChIKey is LFWIQBKQGFIQLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18NPS2/c1-2-13(12-8-4-3-5-9-12)10-6-7-11-14(13)17-15-16/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1.
What are the key properties of (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium?
(2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium has a molecular weight of 284.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-phenylpiperidin-1-yl)sulfanyl-sulfanylidenephosphanium is sourced from PubChem (CID 173023376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).