benzyl N-(4-methylsulfinylbutyl)carbamodithioate

C13H19NOS3 — CID 11500431

IUPACbenzyl N-(4-methylsulfinylbutyl)carbamodithioate
SMILESCS(=O)CCCCNC(=S)SCc1ccccc1
InChIInChI=1S/C13H19NOS3/c1-18(15)10-6-5-9-14-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,14,16)
InChIKeySHILGOYVXPZMTK-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.95
Rot. Bonds7

About benzyl N-(4-methylsulfinylbutyl)carbamodithioate

benzyl N-(4-methylsulfinylbutyl)carbamodithioate (PubChem CID 11500431) has the molecular formula C13H19NOS3 and a molecular weight of 301.50 g/mol. Its IUPAC name is benzyl N-(4-methylsulfinylbutyl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(4-methylsulfinylbutyl)carbamodithioate
PubChem CID11500431
Molecular FormulaC13H19NOS3
Molecular Weight301.50 g/mol
Exact Mass301.06
IUPAC Namebenzyl N-(4-methylsulfinylbutyl)carbamodithioate
SMILESCS(=O)CCCCNC(=S)SCc1ccccc1
InChIInChI=1S/C13H19NOS3/c1-18(15)10-6-5-9-14-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,14,16)
InChIKeySHILGOYVXPZMTK-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-cyanopropyl)carbamodithioate
CID 88795089
(2R)-2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
CID 10402443
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
4-methylsulfinylbutylcarbamodithioic acid
CID 126668836
(2R)-2-(3-methylsulfinylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 104902504
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
2-[[2-amino-3-(3-methylsulfinylpropylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 86253910
methyl N-(3-phenylpropyl)carbamodithioate
CID 14581310
[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
CID 19910001
3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide
CID 113487169
O-ethyl N-(4-methylsulfinylbutyl)carbamothioate
CID 87106440
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methylsulfinylbutyl)carbamodithioate?
The IUPAC name of benzyl N-(4-methylsulfinylbutyl)carbamodithioate (CID 11500431) is benzyl N-(4-methylsulfinylbutyl)carbamodithioate.
What is the SMILES notation for benzyl N-(4-methylsulfinylbutyl)carbamodithioate?
The canonical SMILES for benzyl N-(4-methylsulfinylbutyl)carbamodithioate is CS(=O)CCCCNC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-(4-methylsulfinylbutyl)carbamodithioate?
The InChIKey is SHILGOYVXPZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS3/c1-18(15)10-6-5-9-14-13(16)17-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,14,16).
What are the key properties of benzyl N-(4-methylsulfinylbutyl)carbamodithioate?
benzyl N-(4-methylsulfinylbutyl)carbamodithioate has a molecular weight of 301.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methylsulfinylbutyl)carbamodithioate is sourced from PubChem (CID 11500431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).