butylsulfanylmethanethioic S-acid

C5H10OS2 — CID 13063892

IUPACbutylsulfanylmethanethioic S-acid
SMILESCCCCSC(=O)S
InChIInChI=1S/C5H10OS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeySGCYSVCMFFDNKS-UHFFFAOYSA-N
MW150.27 g/mol
LogP2.57
Rot. Bonds3

About butylsulfanylmethanethioic S-acid

butylsulfanylmethanethioic S-acid (PubChem CID 13063892) has the molecular formula C5H10OS2 and a molecular weight of 150.27 g/mol. Its IUPAC name is butylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Namebutylsulfanylmethanethioic S-acid
PubChem CID13063892
Molecular FormulaC5H10OS2
Molecular Weight150.27 g/mol
Exact Mass150.02
IUPAC Namebutylsulfanylmethanethioic S-acid
SMILESCCCCSC(=O)S
InChIInChI=1S/C5H10OS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeySGCYSVCMFFDNKS-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylthio)-1-propanethiol
CID 21516147
S,S-diethyl carbamodithioate
CID 12196
Bis(propylsulfanyl)methanone
CID 536266
Bis(butylsulfanyl)methanone
CID 3802741
4,5-Dimethyl-1,3-dithiolan-2-one
CID 375372
4-Ethyl-1,3-dithiolan-2-one
CID 14272908
Bis(propan-2-ylsulfanyl)methanone
CID 536497
Methylsulfanyl(propylsulfanyl)methanone
CID 10975672
4-Methyl-1,3-dithian-2-one
CID 12215792
Butylsulfanyl-methylsulfanylmethanone
CID 12326048
Ethylsulfanyl(methylsulfanyl)methanone
CID 12718954
Methylsulfanyl(propan-2-ylsulfanyl)methanone
CID 12718955

Frequently Asked Questions

What is the IUPAC name of butylsulfanylmethanethioic S-acid?
The IUPAC name of butylsulfanylmethanethioic S-acid (CID 13063892) is butylsulfanylmethanethioic S-acid.
What is the SMILES notation for butylsulfanylmethanethioic S-acid?
The canonical SMILES for butylsulfanylmethanethioic S-acid is CCCCSC(=O)S.
What is the InChIKey of butylsulfanylmethanethioic S-acid?
The InChIKey is SGCYSVCMFFDNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7).
What are the key properties of butylsulfanylmethanethioic S-acid?
butylsulfanylmethanethioic S-acid has a molecular weight of 150.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylmethanethioic S-acid is sourced from PubChem (CID 13063892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).