ethane;hydroxysulfanylmethylbenzene

C9H14OS — CID 143821204

IUPACethane;hydroxysulfanylmethylbenzene
SMILESCC.OSCc1ccccc1
InChIInChI=1S/C7H8OS.C2H6/c8-9-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2;1-2H3
InChIKeyPGHUTPQRHSAMMJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP3.42
Rot. Bonds2

About ethane;hydroxysulfanylmethylbenzene

ethane;hydroxysulfanylmethylbenzene (PubChem CID 143821204) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is ethane;hydroxysulfanylmethylbenzene.

Molecular Properties

Compound Nameethane;hydroxysulfanylmethylbenzene
PubChem CID143821204
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Nameethane;hydroxysulfanylmethylbenzene
SMILESCC.OSCc1ccccc1
InChIInChI=1S/C7H8OS.C2H6/c8-9-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2;1-2H3
InChIKeyPGHUTPQRHSAMMJ-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
ethane;methane;methylsulfanylmethylbenzene
CID 161395103
benzylsulfanyl(trimethoxy)silane
CID 87127479
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401
benzyl thiohypochlorite
CID 11332618
S-benzylthiohydroxylamine
CID 14664407
ethane;ethylbenzene;methanol
CID 90833594
hydroperoxysulfanylmethylbenzene
CID 12561082
benzylsulfanyl(tetramethyl)-λ5-stibane
CID 131852530
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
1,4-dibenzylbenzene;ethane
CID 91406396
ethane;ethylbenzene
CID 90887003

Frequently Asked Questions

What is the IUPAC name of ethane;hydroxysulfanylmethylbenzene?
The IUPAC name of ethane;hydroxysulfanylmethylbenzene (CID 143821204) is ethane;hydroxysulfanylmethylbenzene.
What is the SMILES notation for ethane;hydroxysulfanylmethylbenzene?
The canonical SMILES for ethane;hydroxysulfanylmethylbenzene is CC.OSCc1ccccc1.
What is the InChIKey of ethane;hydroxysulfanylmethylbenzene?
The InChIKey is PGHUTPQRHSAMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS.C2H6/c8-9-6-7-4-2-1-3-5-7;1-2/h1-5,8H,6H2;1-2H3.
What are the key properties of ethane;hydroxysulfanylmethylbenzene?
ethane;hydroxysulfanylmethylbenzene has a molecular weight of 170.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxysulfanylmethylbenzene is sourced from PubChem (CID 143821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).