S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate

C16H31NO2S — CID 129274024

IUPACS-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate
SMILESCCC(C)NC(=O)C(CC)CCC(C)C(=O)SC(C)C
InChIInChI=1S/C16H31NO2S/c1-7-13(6)17-15(18)14(8-2)10-9-12(5)16(19)20-11(3)4/h11-14H,7-10H2,1-6H3,(H,17,18)
InChIKeyUBFGNKNSOYLXNQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP4.01
Rot. Bonds9

About S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate

S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate (PubChem CID 129274024) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate.

Molecular Properties

Compound NameS-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate
PubChem CID129274024
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameS-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate
SMILESCCC(C)NC(=O)C(CC)CCC(C)C(=O)SC(C)C
InChIInChI=1S/C16H31NO2S/c1-7-13(6)17-15(18)14(8-2)10-9-12(5)16(19)20-11(3)4/h11-14H,7-10H2,1-6H3,(H,17,18)
InChIKeyUBFGNKNSOYLXNQ-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-propylpentanamide
CID 115532227
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
N-butan-2-yl-2-methyl-5-propan-2-yloxyhexanamide
CID 146303110
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
5-amino-N-butan-2-yl-2-methylpentanamide
CID 112515136
N-butan-2-yl-2-propylhexanamide
CID 173163059
N-[(2S)-1-aminopropan-2-yl]-2-ethylhexanamide
CID 120504739
3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914907
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
(2S)-N-butan-2-yl-2-(methylamino)propanamide
CID 130563801
N-butan-2-yl-2-(1-methylsulfanylbutan-2-ylamino)propanamide
CID 115899230
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate?
The IUPAC name of S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate (CID 129274024) is S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate.
What is the SMILES notation for S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate?
The canonical SMILES for S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate is CCC(C)NC(=O)C(CC)CCC(C)C(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate?
The InChIKey is UBFGNKNSOYLXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-7-13(6)17-15(18)14(8-2)10-9-12(5)16(19)20-11(3)4/h11-14H,7-10H2,1-6H3,(H,17,18).
What are the key properties of S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate?
S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate has a molecular weight of 301.50 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 5-(butan-2-ylcarbamoyl)-2-methylheptanethioate is sourced from PubChem (CID 129274024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).