benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate

C39H71O3S3- — CID 162013095

IUPACbenzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate
SMILESCC.CC.CC.CC.CC.CC.CC(O)CSc1ccccc1.CC([O-])CSc1ccccc1.CC1CO1.Sc1ccccc1
InChIInChI=1S/C9H12OS.C9H11OS.C6H6S.C3H6O.6C2H6/c2*1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;1-3-2-4-3;6*1-2/h2-6,8,10H,7H2,1H3;2-6,8H,7H2,1H3;1-5,7H;3H,2H2,1H3;6*1-2H3/q;-1;;;;;;;;
InChIKeyYTSUPINTVSUYMS-UHFFFAOYSA-N
MW684.19 g/mol
LogP12.22
Rot. Bonds6

About benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate

benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate (PubChem CID 162013095) has the molecular formula C39H71O3S3- and a molecular weight of 684.19 g/mol. Its IUPAC name is benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate.

Molecular Properties

Compound Namebenzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate
PubChem CID162013095
Molecular FormulaC39H71O3S3-
Molecular Weight684.19 g/mol
Exact Mass683.46
IUPAC Namebenzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate
SMILESCC.CC.CC.CC.CC.CC.CC(O)CSc1ccccc1.CC([O-])CSc1ccccc1.CC1CO1.Sc1ccccc1
InChIInChI=1S/C9H12OS.C9H11OS.C6H6S.C3H6O.6C2H6/c2*1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;1-3-2-4-3;6*1-2/h2-6,8,10H,7H2,1H3;2-6,8H,7H2,1H3;1-5,7H;3H,2H2,1H3;6*1-2H3/q;-1;;;;;;;;
InChIKeyYTSUPINTVSUYMS-UHFFFAOYSA-N
XLogP12.22
TPSA55.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate with MolForge

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Launch Full Analysis

Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
2-[2,2-Bis(phenylsulfanyl)ethyl]oxirane
CID 13776915
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 44514249
Bis(phenylsulfanyl) propan-2-ol
CID 87775610
1,1-Bis(phenylsulfanyl)butan-2-ol
CID 12236118
2-Methoxy-1,3-bis(phenylsulfanyl)-propane
CID 12836419
3,3'-Thiobis(1-(phenylthio)propan-2-ol)
CID 129826476
(Z)-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 134900364
1,5-Bis(phenylsulfanyl)pentane-2,4-diol
CID 135066665
(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol
CID 13234738
1,3-Bis(2-(phenylthio)ethylthio)propan-2-ol
CID 23070529
1-[2-(2-Hydroxy-3-phenylsulfanylpropyl)sulfanylethylsulfanyl]-3-phenylsulfanylpropan-2-ol
CID 23389565

Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate?
The IUPAC name of benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate (CID 162013095) is benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate.
What is the SMILES notation for benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate?
The canonical SMILES for benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate is CC.CC.CC.CC.CC.CC.CC(O)CSc1ccccc1.CC([O-])CSc1ccccc1.CC1CO1.Sc1ccccc1.
What is the InChIKey of benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate?
The InChIKey is YTSUPINTVSUYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS.C9H11OS.C6H6S.C3H6O.6C2H6/c2*1-8(10)7-11-9-5-3-2-4-6-9;7-6-4-2-1-3-5-6;1-3-2-4-3;6*1-2/h2-6,8,10H,7H2,1H3;2-6,8H,7H2,1H3;1-5,7H;3H,2H2,1H3;6*1-2H3/q;-1;;;;;;;;.
What are the key properties of benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate?
benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate has a molecular weight of 684.19 g/mol, XLogP of 12.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate is sourced from PubChem (CID 162013095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).