methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate

C15H27NO3S3 — CID 118531797

IUPACmethyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate
SMILESCCCCSC(=S)SC(CC(C)C(=O)OC)C(=O)NC(C)C
InChIInChI=1S/C15H27NO3S3/c1-6-7-8-21-15(20)22-12(13(17)16-10(2)3)9-11(4)14(18)19-5/h10-12H,6-9H2,1-5H3,(H,16,17)
InChIKeyCRFBKTBEKFQYSV-UHFFFAOYSA-N
MW365.59 g/mol
LogP3.63
Rot. Bonds9

About methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate

methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate (PubChem CID 118531797) has the molecular formula C15H27NO3S3 and a molecular weight of 365.59 g/mol. Its IUPAC name is methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate
PubChem CID118531797
Molecular FormulaC15H27NO3S3
Molecular Weight365.59 g/mol
Exact Mass365.12
IUPAC Namemethyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate
SMILESCCCCSC(=S)SC(CC(C)C(=O)OC)C(=O)NC(C)C
InChIInChI=1S/C15H27NO3S3/c1-6-7-8-21-15(20)22-12(13(17)16-10(2)3)9-11(4)14(18)19-5/h10-12H,6-9H2,1-5H3,(H,16,17)
InChIKeyCRFBKTBEKFQYSV-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate with MolForge

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Related Compounds

methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
CID 134037896
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
2-methyl-N-propan-2-ylhexanamide
CID 19752015
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
methyl butylsulfanylformate
CID 18471928
4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
CID 166977644
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500

Frequently Asked Questions

What is the IUPAC name of methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate (CID 118531797) is methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate is CCCCSC(=S)SC(CC(C)C(=O)OC)C(=O)NC(C)C.
What is the InChIKey of methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate?
The InChIKey is CRFBKTBEKFQYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S3/c1-6-7-8-21-15(20)22-12(13(17)16-10(2)3)9-11(4)14(18)19-5/h10-12H,6-9H2,1-5H3,(H,16,17).
What are the key properties of methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate?
methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate has a molecular weight of 365.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 118531797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).