benzenethiol;butane;hydrate

C10H18OS — CID 174869376

IUPACbenzenethiol;butane;hydrate
SMILESCCCC.O.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H10.H2O/c7-6-4-2-1-3-5-6;1-3-4-2;/h1-5,7H;3-4H2,1-2H3;1H2
InChIKeyUELXZAJKNIRXAD-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.96
Rot. Bonds1

About benzenethiol;butane;hydrate

benzenethiol;butane;hydrate (PubChem CID 174869376) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is benzenethiol;butane;hydrate.

Molecular Properties

Compound Namebenzenethiol;butane;hydrate
PubChem CID174869376
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Namebenzenethiol;butane;hydrate
SMILESCCCC.O.Sc1ccccc1
InChIInChI=1S/C6H6S.C4H10.H2O/c7-6-4-2-1-3-5-6;1-3-4-2;/h1-5,7H;3-4H2,1-2H3;1H2
InChIKeyUELXZAJKNIRXAD-UHFFFAOYSA-N
XLogP2.96
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzenethiol;methanamine
CID 174416805
potassium benzenethiol
CID 21480154
CID 175237801
CID 175237801
benzenethiol;palladium
CID 174858615
benzenethiol;ethane;ethyl(dimethyl)borane
CID 90937793
potassium;benzenethiol;hydride
CID 173102690
magnesium;benzenethiol;hydride
CID 173349769
benzenethiol;sulfur dioxide
CID 67056260
azane;1,1'-biphenyl;butane
CID 155168826
benzenethiol;dioxotitanium
CID 174468726
benzenethiol;ethane;4-methylbenzenethiol
CID 144560916
4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
CID 156622039

Frequently Asked Questions

What is the IUPAC name of benzenethiol;butane;hydrate?
The IUPAC name of benzenethiol;butane;hydrate (CID 174869376) is benzenethiol;butane;hydrate.
What is the SMILES notation for benzenethiol;butane;hydrate?
The canonical SMILES for benzenethiol;butane;hydrate is CCCC.O.Sc1ccccc1.
What is the InChIKey of benzenethiol;butane;hydrate?
The InChIKey is UELXZAJKNIRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C4H10.H2O/c7-6-4-2-1-3-5-6;1-3-4-2;/h1-5,7H;3-4H2,1-2H3;1H2.
What are the key properties of benzenethiol;butane;hydrate?
benzenethiol;butane;hydrate has a molecular weight of 186.32 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;butane;hydrate is sourced from PubChem (CID 174869376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).