[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium

C12H18O2S2+2 — CID 143961316

IUPAC[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium
SMILESCC(CCOC(=O)[SH2+])c1ccc(C[SH2+])cc1
InChIInChI=1S/C12H16O2S2/c1-9(6-7-14-12(13)16)11-4-2-10(8-15)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,13,16)/p+2
InChIKeyWYYVPCKCPKKYFU-UHFFFAOYSA-P
MW258.41 g/mol
LogP1.84
Rot. Bonds5

About [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium

[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium (PubChem CID 143961316) has the molecular formula C12H18O2S2+2 and a molecular weight of 258.41 g/mol. Its IUPAC name is [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium.

Molecular Properties

Compound Name[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium
PubChem CID143961316
Molecular FormulaC12H18O2S2+2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium
SMILESCC(CCOC(=O)[SH2+])c1ccc(C[SH2+])cc1
InChIInChI=1S/C12H16O2S2/c1-9(6-7-14-12(13)16)11-4-2-10(8-15)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,13,16)/p+2
InChIKeyWYYVPCKCPKKYFU-UHFFFAOYSA-P
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-phenylbutyl] acetate
CID 12598598
3-(4-aminophenyl)butyl N-tert-butylcarbamate
CID 175312760
3-[4-(4-acetylphenyl)phenyl]butyl acetate
CID 139763470
3-phenylbutyl pentanoate
CID 101292557
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
[4-(4-aminobutan-2-yl)phenyl]methanol
CID 84767971
2-[(4-tetradecan-2-ylphenyl)methoxy]ethanol
CID 118325776
3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate
CID 166810790
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine
CID 105349727
3-phenylbutoxymethanedithioic acid
CID 87458126
[4-[(2S)-1-acetyloxypropan-2-yl]phenyl]methyl acetate
CID 10060659

Frequently Asked Questions

What is the IUPAC name of [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium?
The IUPAC name of [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium (CID 143961316) is [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium.
What is the SMILES notation for [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium?
The canonical SMILES for [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium is CC(CCOC(=O)[SH2+])c1ccc(C[SH2+])cc1.
What is the InChIKey of [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium?
The InChIKey is WYYVPCKCPKKYFU-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H16O2S2/c1-9(6-7-14-12(13)16)11-4-2-10(8-15)3-5-11/h2-5,9,15H,6-8H2,1H3,(H,13,16)/p+2.
What are the key properties of [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium?
[4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium has a molecular weight of 258.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-sulfaniumylcarbonyloxybutan-2-yl)phenyl]methylsulfanium is sourced from PubChem (CID 143961316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).