O-(4-methylpentyl) carbamothioate

C7H15NOS — CID 87854691

IUPACO-(4-methylpentyl) carbamothioate
SMILESCC(C)CCCOC(N)=S
InChIInChI=1S/C7H15NOS/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H2,8,10)
InChIKeyXPFXPEOOPKGMLZ-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.68
Rot. Bonds4

About O-(4-methylpentyl) carbamothioate

O-(4-methylpentyl) carbamothioate (PubChem CID 87854691) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is O-(4-methylpentyl) carbamothioate.

Molecular Properties

Compound NameO-(4-methylpentyl) carbamothioate
PubChem CID87854691
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameO-(4-methylpentyl) carbamothioate
SMILESCC(C)CCCOC(N)=S
InChIInChI=1S/C7H15NOS/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H2,8,10)
InChIKeyXPFXPEOOPKGMLZ-UHFFFAOYSA-N
XLogP1.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

bis(4-methylpentyl) oxalate
CID 6420411
4-methylpentyl cyclopentanecarboxylate
CID 566242
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
4-methylpentyl carbonate
CID 19420106
4-methylpentyl cyclopropanecarboxylate
CID 550148
2,6-dimethylheptanethioamide
CID 54021693
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078

Frequently Asked Questions

What is the IUPAC name of O-(4-methylpentyl) carbamothioate?
The IUPAC name of O-(4-methylpentyl) carbamothioate (CID 87854691) is O-(4-methylpentyl) carbamothioate.
What is the SMILES notation for O-(4-methylpentyl) carbamothioate?
The canonical SMILES for O-(4-methylpentyl) carbamothioate is CC(C)CCCOC(N)=S.
What is the InChIKey of O-(4-methylpentyl) carbamothioate?
The InChIKey is XPFXPEOOPKGMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H2,8,10).
What are the key properties of O-(4-methylpentyl) carbamothioate?
O-(4-methylpentyl) carbamothioate has a molecular weight of 161.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylpentyl) carbamothioate is sourced from PubChem (CID 87854691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).