3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid

C11H15NO3S3 — CID 132540017

IUPAC3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)NCc1ccccc1
InChIInChI=1S/C11H15NO3S3/c13-18(14,15)8-4-7-17-11(16)12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,16)(H,13,14,15)
InChIKeyHWWDONWYWWPVEK-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.07
Rot. Bonds6

About 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid

3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid (PubChem CID 132540017) has the molecular formula C11H15NO3S3 and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
PubChem CID132540017
Molecular FormulaC11H15NO3S3
Molecular Weight305.45 g/mol
Exact Mass305.02
IUPAC Name3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCSC(=S)NCc1ccccc1
InChIInChI=1S/C11H15NO3S3/c13-18(14,15)8-4-7-17-11(16)12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,16)(H,13,14,15)
InChIKeyHWWDONWYWWPVEK-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[bis[2-(benzylcarbamothioylamino)ethyl]carbamothioylsulfanyl]propane-1-sulfonic acid
CID 3036922
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
CID 58663829
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
10-phenyldecane-1-sulfonic acid
CID 58984189
(benzylcarbamoylamino)methanesulfonic acid
CID 14889772
S-(benzylcarbamothioyl) N-aminocarbamothioate
CID 54491861
(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552987
ethyl N-(pyridin-1-ium-3-ylmethyl)carbamodithioate
CID 4745837
3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
CID 165342556
N-benzylethanethioamide
CID 3598879

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The IUPAC name of 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid (CID 132540017) is 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid is O=S(=O)(O)CCCSC(=S)NCc1ccccc1.
What is the InChIKey of 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid?
The InChIKey is HWWDONWYWWPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S3/c13-18(14,15)8-4-7-17-11(16)12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,16)(H,13,14,15).
What are the key properties of 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid?
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid has a molecular weight of 305.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid is sourced from PubChem (CID 132540017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).